ADME PROPERTIES of virtually screened ligands of TLR-1/TLR-2
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ZINC ID RADAR PROPERTIES
63887176

CCNS(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1
Physiochemical Properties
Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 63.43
TPSA: 99.56


Lipophilicity
LogPo/w(iLOGP): 0.64
LogPo/w(XLOGP3): -0.59
LogPo/w(WLOGP): -4.16

LogPo/w(MLOGP):-0.22
LogPo/w(SILICOS-IT): 1.51
Consensus LogPo/w:-0.56

Water solubility
ESOL
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.090400
Class: Very soluble

Ali
LogS: -1.03
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.093400
Class: Very soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.089400
Solubility(mol/l): 0.000371
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.19
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
39962616

CN(S(=O)(=O)c1ccc2=[NH+]C(=O)[NH+]=c2c1)C
Physiochemical Properties
Formula: C9H11N3O3S
Mol.Weight: 241.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 63.52
TPSA: 90.77


Lipophilicity
LogPo/w(iLOGP): 1.29
LogPo/w(XLOGP3): -0.77
LogPo/w(WLOGP): -4.21

LogPo/w(MLOGP):-0.22
LogPo/w(SILICOS-IT): 1.07
Consensus LogPo/w:-0.57

Water solubility
ESOL
LogS: -1.00
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.101000
Class: Very soluble

Ali
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.220000
Class: Very soluble

SilicosIT
LogS: -2.70
Solubility(mg/ml): 0.484000
Solubility(mol/l): 0.002000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.32
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
20254485

[NH3+]CCNS(=O)(=O)N1CCCC1
Physiochemical Properties
Formula: C6H16N3O2S
Mol.Weight: 194.28
Heavy atoms: 12
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 51.38
TPSA: 85.43


Lipophilicity
LogPo/w(iLOGP): 1.27
LogPo/w(XLOGP3): -1.21
LogPo/w(WLOGP): -1.14

LogPo/w(MLOGP):-4.25
LogPo/w(SILICOS-IT): -1.32
Consensus LogPo/w:-1.33

Water solubility
ESOL
LogS: -0.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.959000
Class: Very soluble

Ali
LogS: -0.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.814000
Class: Very soluble

SilicosIT
LogS: -0.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.175000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.34
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.66
57846619

O=C(c1cc2c([nH]1)cccc2)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H8N5O
Mol.Weight: 226.21
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 61.42
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 0.37
LogPo/w(XLOGP3): 1.61
LogPo/w(WLOGP): 0.98

LogPo/w(MLOGP):0.88
LogPo/w(SILICOS-IT): 1.64
Consensus LogPo/w:1.09

Water solubility
ESOL
LogS: -2.67
Solubility(mg/ml): 0.486000
Solubility(mol/l): 0.002150
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.239000
Solubility(mol/l): 0.001060
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.012000
Solubility(mol/l): 0.000053
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.54
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
20050650

O=C(N1CCCC1)C[NH2+]CCc1ccccc1
Physiochemical Properties
Formula: C14H21N2O
Mol.Weight: 233.33
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 1
MR: 74.01
TPSA: 36.92


Lipophilicity
LogPo/w(iLOGP): 2.51
LogPo/w(XLOGP3): 1.77
LogPo/w(WLOGP): 0.03

LogPo/w(MLOGP):-1.97
LogPo/w(SILICOS-IT): 2.44
Consensus LogPo/w:0.96

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005410
Class: Soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.600000
Solubility(mol/l): 0.006870
Class: Soluble

SilicosIT
LogS: -4.07
Solubility(mg/ml): 0.020100
Solubility(mol/l): 0.000086
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.57
26258239

Fc1ccc2c(c1)cc([nH]2)C(=O)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H7FN5O
Mol.Weight: 244.20
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 61.38
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): -0.39
LogPo/w(XLOGP3): 1.72
LogPo/w(WLOGP): 1.54

LogPo/w(MLOGP):1.29
LogPo/w(SILICOS-IT): 2.05
Consensus LogPo/w:1.24

Water solubility
ESOL
LogS: -2.82
Solubility(mg/ml): 0.374000
Solubility(mol/l): 0.001530
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.198000
Solubility(mol/l): 0.000811
Class: Soluble

SilicosIT
LogS: -4.55
Solubility(mg/ml): 0.006850
Solubility(mol/l): 0.000028
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.96
97376658

O=C(c1ccccn1)Nc1n[nH]c(n1)C1CCC1
Physiochemical Properties
Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 65.66
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 1.03
LogPo/w(XLOGP3): 1.54
LogPo/w(WLOGP): 1.53

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 1.72
Consensus LogPo/w:1.29

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.758000
Solubility(mol/l): 0.003110
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.303000
Solubility(mol/l): 0.001250
Class: Soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.031100
Solubility(mol/l): 0.000128
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
37469155

C[NH2+][C@H](c1ncccn1)C1CCCC1
Physiochemical Properties
Formula: C11H18N3
Mol.Weight: 192.28
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.64
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 57.79
TPSA: 42.39


Lipophilicity
LogPo/w(iLOGP): 2.46
LogPo/w(XLOGP3): 1.47
LogPo/w(WLOGP): 0.58

LogPo/w(MLOGP):-2.69
LogPo/w(SILICOS-IT): 2.04
Consensus LogPo/w:0.77

Water solubility
ESOL
LogS: -2.08
Solubility(mg/ml): 1.610000
Solubility(mol/l): 0.008370
Class: Soluble

Ali
LogS: -1.97
Solubility(mg/ml): 2.080000
Solubility(mol/l): 0.010800
Class: Very soluble

SilicosIT
LogS: -3.30
Solubility(mg/ml): 0.096400
Solubility(mol/l): 0.000501
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.50
59371981

[O-]C1=NC(=NC(=O)C1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C11H8N5O2
Mol.Weight: 242.21
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.09
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 71.56
TPSA: 105.56


Lipophilicity
LogPo/w(iLOGP): 0.71
LogPo/w(XLOGP3): 0.69
LogPo/w(WLOGP): 0.14

LogPo/w(MLOGP):0.52
LogPo/w(SILICOS-IT): 1.90
Consensus LogPo/w:0.79

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.340000
Solubility(mol/l): 0.009670
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.795000
Solubility(mol/l): 0.003280
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.084200
Solubility(mol/l): 0.000348
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.13
94993120

CC(Cc1n[nH]c(n1)NC(=O)c1ccccn1)C
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 67.78
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 0.22
LogPo/w(XLOGP3): 2.04
LogPo/w(WLOGP): 1.46

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 1.90
Consensus LogPo/w:1.25

Water solubility
ESOL
LogS: -2.77
Solubility(mg/ml): 0.418000
Solubility(mol/l): 0.001710
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.092600
Solubility(mol/l): 0.000378
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.014000
Solubility(mol/l): 0.000057
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
95940279

O=C(c1cnccn1)Nc1[n-]nc(n1)C1CCC1
Physiochemical Properties
Formula: C11H11N6O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 1
MR: 62.43
TPSA: 93.55


Lipophilicity
LogPo/w(iLOGP): -0.29
LogPo/w(XLOGP3): 0.47
LogPo/w(WLOGP): 0.55

LogPo/w(MLOGP):-0.04
LogPo/w(SILICOS-IT): 1.20
Consensus LogPo/w:0.38

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.580000
Solubility(mol/l): 0.014700
Class: Very soluble

Ali
LogS: -2.00
Solubility(mg/ml): 2.410000
Solubility(mol/l): 0.009920
Class: Soluble

SilicosIT
LogS: -3.52
Solubility(mg/ml): 0.073500
Solubility(mol/l): 0.000302
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.62
97376633

O=C(Nc1n[nH]c(n1)C1CCC1)C[C@H]1CCC=C1
Physiochemical Properties
Formula: C13H18N4O
Mol.Weight: 246.31
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 69.42
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.59
LogPo/w(XLOGP3): 2.04
LogPo/w(WLOGP): 2.18

LogPo/w(MLOGP):2.03
LogPo/w(SILICOS-IT): 2.07
Consensus LogPo/w:1.98

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.730000
Solubility(mol/l): 0.002970
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000704
Class: Soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.354000
Solubility(mol/l): 0.001440
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.55
19849865

O=C(Nc1[n-]ncn1)CSc1nncn1C
Physiochemical Properties
Formula: C7H8N7OS
Mol.Weight: 238.25
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 55.75
TPSA: 123.78


Lipophilicity
LogPo/w(iLOGP): -0.36
LogPo/w(XLOGP3): -0.43
LogPo/w(WLOGP): -0.90

LogPo/w(MLOGP):-0.81
LogPo/w(SILICOS-IT): -0.41
Consensus LogPo/w:-0.58

Water solubility
ESOL
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.066300
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.710000
Solubility(mol/l): 0.019800
Class: Very soluble

SilicosIT
LogS: -1.93
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.011700
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.06
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.55
64543280

Cc1n[nH]c(n1)NC(=O)c1ccccc1
Physiochemical Properties
Formula: C10H10N4O
Mol.Weight: 202.21
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 55.56
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 0.34
LogPo/w(XLOGP3): 1.55
LogPo/w(WLOGP): 1.17

LogPo/w(MLOGP):0.88
LogPo/w(SILICOS-IT): 1.55
Consensus LogPo/w:1.10

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.778000
Solubility(mol/l): 0.003850
Class: Soluble

Ali
LogS: -2.64
Solubility(mg/ml): 0.459000
Solubility(mol/l): 0.002270
Class: Soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.034100
Solubility(mol/l): 0.000169
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
16545033

O=C(n1cncn1)Nc1cccc2c1cccc2
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.21
TPSA: 59.81


Lipophilicity
LogPo/w(iLOGP): 1.53
LogPo/w(XLOGP3): 2.52
LogPo/w(WLOGP): 2.32

LogPo/w(MLOGP):2.34
LogPo/w(SILICOS-IT): 1.04
Consensus LogPo/w:1.95

Water solubility
ESOL
LogS: -3.32
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000475
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.090100
Solubility(mol/l): 0.000378
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013800
Solubility(mol/l): 0.000058
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.96
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.05
35488080

C[NH2+][C@H](c1cccs1)Cc1cccc(c1)OC
Physiochemical Properties
Formula: C14H18NOS
Mol.Weight: 248.36
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 73.94
TPSA: 54.08


Lipophilicity
LogPo/w(iLOGP): 2.94
LogPo/w(XLOGP3): 2.97
LogPo/w(WLOGP): 1.91

LogPo/w(MLOGP):-1.35
LogPo/w(SILICOS-IT): 4.27
Consensus LogPo/w:2.15

Water solubility
ESOL
LogS: -3.40
Solubility(mg/ml): 0.098900
Solubility(mol/l): 0.000398
Class: Soluble

Ali
LogS: -3.77
Solubility(mg/ml): 0.042300
Solubility(mol/l): 0.000170
Class: Soluble

SilicosIT
LogS: -5.21
Solubility(mg/ml): 0.001530
Solubility(mol/l): 0.000006
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log Kp: -5.71
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.72
5483985

O=C(c1[n-]ncn1)Nc1ccccc1
Physiochemical Properties
Formula: C9H7N4O
Mol.Weight: 187.18
Heavy atoms: 14
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 49.57
TPSA: 67.77


Lipophilicity
LogPo/w(iLOGP): 0.12
LogPo/w(XLOGP3): 1.15
LogPo/w(WLOGP): 0.50

LogPo/w(MLOGP):0.57
LogPo/w(SILICOS-IT): 1.10
Consensus LogPo/w:0.69

Water solubility
ESOL
LogS: -2.11
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.007790
Class: Soluble

Ali
LogS: -2.17
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.006800
Class: Soluble

SilicosIT
LogS: -3.38
Solubility(mg/ml): 0.077700
Solubility(mol/l): 0.000415
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.63
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.67
496162

Oc1ccccc1Sc1ccccc1O
Physiochemical Properties
Formula: C12H10O2S
Mol.Weight: 218.27
Heavy atoms: 15
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 61.05
TPSA: 65.76


Lipophilicity
LogPo/w(iLOGP): 2.05
LogPo/w(XLOGP3): 3.28
LogPo/w(WLOGP): 3.25

LogPo/w(MLOGP):2.95
LogPo/w(SILICOS-IT): 2.62
Consensus LogPo/w:2.83

Water solubility
ESOL
LogS: -3.72
Solubility(mg/ml): 0.041600
Solubility(mol/l): 0.000191
Class: Soluble

Ali
LogS: -4.34
Solubility(mg/ml): 0.010100
Solubility(mol/l): 0.000046
Class: Moderately soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.028600
Solubility(mol/l): 0.000131
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log Kp: -5.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
71726686

CN[C@@H](C(=O)c1cccs1)CC(=O)[O-]
Physiochemical Properties
Formula: C9H10NO3S
Mol.Weight: 212.25
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 51.57
TPSA: 97.47


Lipophilicity
LogPo/w(iLOGP): 1.36
LogPo/w(XLOGP3): -1.53
LogPo/w(WLOGP): -0.34

LogPo/w(MLOGP):-0.18
LogPo/w(SILICOS-IT): 1.85
Consensus LogPo/w:0.23

Water solubility
ESOL
LogS: -0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.748000
Class: Very soluble

Ali
LogS: -0.01
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.976000
Class: Very soluble

SilicosIT
LogS: -1.89
Solubility(mg/ml): 2.750000
Solubility(mol/l): 0.012900
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.57
37469151

C[NH2+][C@H](c1ncccn1)C1CCCCC1
Physiochemical Properties
Formula: C12H20N3
Mol.Weight: 206.31
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 62.59
TPSA: 42.39


Lipophilicity
LogPo/w(iLOGP): 2.66
LogPo/w(XLOGP3): 2.01
LogPo/w(WLOGP): 0.97

LogPo/w(MLOGP):-2.41
LogPo/w(SILICOS-IT): 2.29
Consensus LogPo/w:1.10

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.678000
Solubility(mol/l): 0.003290
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.613000
Solubility(mol/l): 0.002970
Class: Soluble

SilicosIT
LogS: -3.58
Solubility(mg/ml): 0.054000
Solubility(mol/l): 0.000262
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
96171758

O=C(C(C(F)(F)F)(O)O)Nc1ccccc1
Physiochemical Properties
Formula: C9H8F3NO3
Mol.Weight: 235.16
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 6
H-bond donors: 3
MR: 48.11
TPSA: 69.56


Lipophilicity
LogPo/w(iLOGP): 0.65
LogPo/w(XLOGP3): 0.83
LogPo/w(WLOGP): 1.94

LogPo/w(MLOGP):0.97
LogPo/w(SILICOS-IT): 0.81
Consensus LogPo/w:1.04

Water solubility
ESOL
LogS: -1.83
Solubility(mg/ml): 3.440000
Solubility(mol/l): 0.014600
Class: Very soluble

Ali
LogS: -1.87
Solubility(mg/ml): 3.150000
Solubility(mol/l): 0.013400
Class: Very soluble

SilicosIT
LogS: -2.19
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.006460
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.24
67173268

CC([C@@H]1[NH2+]CCN(C1)c1ccccc1C(=O)[O-])C
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 78.20
TPSA: 59.98


Lipophilicity
LogPo/w(iLOGP): 2.00
LogPo/w(XLOGP3): 0.03
LogPo/w(WLOGP): -1.30

LogPo/w(MLOGP):-1.88
LogPo/w(SILICOS-IT): 1.59
Consensus LogPo/w:0.09

Water solubility
ESOL
LogS: -1.45
Solubility(mg/ml): 8.870000
Solubility(mol/l): 0.035700
Class: Very soluble

Ali
LogS: -0.84
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.144000
Class: Very soluble

SilicosIT
LogS: -2.87
Solubility(mg/ml): 0.338000
Solubility(mol/l): 0.001360
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.79
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29
77365777

[O-]C(=O)C[C@](c1ccc2c(c1)nc([nH]2)C)([NH3+])C
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 64.12
TPSA: 96.45


Lipophilicity
LogPo/w(iLOGP): 0.90
LogPo/w(XLOGP3): -1.81
LogPo/w(WLOGP): -0.64

LogPo/w(MLOGP):-3.00
LogPo/w(SILICOS-IT): 1.70
Consensus LogPo/w:-0.57

Water solubility
ESOL
LogS: -0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.457000
Class: Very soluble

Ali
LogS: 0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.000000
Class: Highly soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000690
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
8652428

Cc1cc(=O)[nH]c(n1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 3
MR: 69.02
TPSA: 86.46


Lipophilicity
LogPo/w(iLOGP): 0.44
LogPo/w(XLOGP3): 0.93
LogPo/w(WLOGP): 1.70

LogPo/w(MLOGP):1.39
LogPo/w(SILICOS-IT): 2.28
Consensus LogPo/w:1.35

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.947000
Solubility(mol/l): 0.003920
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004660
Class: Soluble

SilicosIT
LogS: -5.04
Solubility(mg/ml): 0.002220
Solubility(mol/l): 0.000009
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.11
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
394190

Cc1cc(C)nc(n1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 71.16
TPSA: 66.49


Lipophilicity
LogPo/w(iLOGP): 1.64
LogPo/w(XLOGP3): 2.55
LogPo/w(WLOGP): 2.71

LogPo/w(MLOGP):1.74
LogPo/w(SILICOS-IT): 2.63
Consensus LogPo/w:2.25

Water solubility
ESOL
LogS: -3.41
Solubility(mg/ml): 0.092100
Solubility(mol/l): 0.000385
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.061000
Solubility(mol/l): 0.000255
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000729
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.00
64029043

O=C(c1cn2c(n1)C=CC[C@@H]2C)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H11N6O
Mol.Weight: 243.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 64.20
TPSA: 85.59


Lipophilicity
LogPo/w(iLOGP): 0.32
LogPo/w(XLOGP3): 0.77
LogPo/w(WLOGP): 0.56

LogPo/w(MLOGP):0.33
LogPo/w(SILICOS-IT): 0.06
Consensus LogPo/w:0.41

Water solubility
ESOL
LogS: -2.05
Solubility(mg/ml): 2.190000
Solubility(mol/l): 0.008990
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.730000
Solubility(mol/l): 0.007120
Class: Soluble

SilicosIT
LogS: -2.20
Solubility(mg/ml): 1.550000
Solubility(mol/l): 0.006350
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.24
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.52
5396924

Cc1[nH]n(c(=O)c1)c1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C11H10N4O
Mol.Weight: 214.22
Heavy atoms: 16
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 61.01
TPSA: 66.47


Lipophilicity
LogPo/w(iLOGP): 1.00
LogPo/w(XLOGP3): 1.75
LogPo/w(WLOGP): 1.35

LogPo/w(MLOGP):1.96
LogPo/w(SILICOS-IT): 2.13
Consensus LogPo/w:1.64

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.301000
Solubility(mol/l): 0.001410
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.370000
Solubility(mol/l): 0.001730
Class: Soluble

SilicosIT
LogS: -3.74
Solubility(mg/ml): 0.038800
Solubility(mol/l): 0.000181
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
97376632

O=C(Nc1n[nH]c(n1)C1CCC1)C[C@@H]1CCC=C1
Physiochemical Properties
Formula: C13H18N4O
Mol.Weight: 246.31
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 69.42
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.65
LogPo/w(XLOGP3): 2.04
LogPo/w(WLOGP): 2.18

LogPo/w(MLOGP):2.03
LogPo/w(SILICOS-IT): 2.07
Consensus LogPo/w:1.99

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.730000
Solubility(mol/l): 0.002970
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.174000
Solubility(mol/l): 0.000704
Class: Soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.354000
Solubility(mol/l): 0.001440
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.55
65372302

n1ncn(c1)Cc1ccccc1n1ncnc1
Physiochemical Properties
Formula: C11H10N6
Mol.Weight: 226.24
Heavy atoms: 17
Aromatic heavy atoms:16
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 60.69
TPSA: 61.42


Lipophilicity
LogPo/w(iLOGP): 1.55
LogPo/w(XLOGP3): 0.76
LogPo/w(WLOGP): 0.91

LogPo/w(MLOGP):0.78
LogPo/w(SILICOS-IT): 0.29
Consensus LogPo/w:0.86

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.360000
Solubility(mol/l): 0.006030
Class: Soluble

Ali
LogS: -1.63
Solubility(mg/ml): 5.310000
Solubility(mol/l): 0.023500
Class: Very soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000752
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
5730454

Cc1ccc(c(c1)NC(=O)c1n[nH]cn1)C
Physiochemical Properties
Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 60.53
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.26
LogPo/w(XLOGP3): 1.88
LogPo/w(WLOGP): 1.48

LogPo/w(MLOGP):0.76
LogPo/w(SILICOS-IT): 2.02
Consensus LogPo/w:1.48

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.456000
Solubility(mol/l): 0.002110
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000069
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89
3182402

Cc1ccc(c(c1)NC(=O)c1n[nH]cn1)C
Physiochemical Properties
Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 60.53
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.26
LogPo/w(XLOGP3): 1.88
LogPo/w(WLOGP): 1.48

LogPo/w(MLOGP):0.76
LogPo/w(SILICOS-IT): 2.02
Consensus LogPo/w:1.48

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.456000
Solubility(mol/l): 0.002110
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000069
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89
9059532

O=C(c1ccncc1)Nc1n[nH]cn1
Physiochemical Properties
Formula: C8H7N5O
Mol.Weight: 189.17
Heavy atoms: 14
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 48.39
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 0.50
LogPo/w(XLOGP3): 0.08
LogPo/w(WLOGP): 0.26

LogPo/w(MLOGP):-0.56
LogPo/w(SILICOS-IT): 0.60
Consensus LogPo/w:0.18

Water solubility
ESOL
LogS: -1.45
Solubility(mg/ml): 6.760000
Solubility(mol/l): 0.035800
Class: Very soluble

Ali
LogS: -1.39
Solubility(mg/ml): 7.720000
Solubility(mol/l): 0.040800
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.185000
Solubility(mol/l): 0.000977
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.40
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.72
40973751

C[NH2+][C@H]1CCC[S@@](=O)c2c1cc(Cl)cc2
Physiochemical Properties
Formula: C11H15ClNOS
Mol.Weight: 244.76
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 65.19
TPSA: 52.89


Lipophilicity
LogPo/w(iLOGP): 2.42
LogPo/w(XLOGP3): 1.50
LogPo/w(WLOGP): 2.02

LogPo/w(MLOGP):-1.49
LogPo/w(SILICOS-IT): 2.06
Consensus LogPo/w:1.30

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.718000
Solubility(mol/l): 0.002930
Class: Soluble

Ali
LogS: -2.22
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.006050
Class: Soluble

SilicosIT
LogS: -4.36
Solubility(mg/ml): 0.010800
Solubility(mol/l): 0.000044
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.61
572766

N#Cc1[nH]c(nc1C#N)NC(=O)c1cccs1
Physiochemical Properties
Formula: C10H5N5OS
Mol.Weight: 243.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 60.11
TPSA: 133.60


Lipophilicity
LogPo/w(iLOGP): 0.09
LogPo/w(XLOGP3): 1.35
LogPo/w(WLOGP): 1.28

LogPo/w(MLOGP):-0.86
LogPo/w(SILICOS-IT): 2.26
Consensus LogPo/w:0.82

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.892000
Solubility(mol/l): 0.003670
Class: Soluble

Ali
LogS: -3.76
Solubility(mg/ml): 0.042500
Solubility(mol/l): 0.000175
Class: Soluble

SilicosIT
LogS: -3.20
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000630
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 1
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.22
54965290

CC[C@@H]1[NH2+]CCN(C1)c1ccccc1C(=O)[O-]
Physiochemical Properties
Formula: C13H18N2O2
Mol.Weight: 234.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 73.39
TPSA: 59.98


Lipophilicity
LogPo/w(iLOGP): 1.80
LogPo/w(XLOGP3): -0.40
LogPo/w(WLOGP): -1.55

LogPo/w(MLOGP):-2.14
LogPo/w(SILICOS-IT): 1.40
Consensus LogPo/w:-0.18

Water solubility
ESOL
LogS: -1.10
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.078700
Class: Very soluble

Ali
LogS: -0.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.402000
Class: Very soluble

SilicosIT
LogS: -2.84
Solubility(mg/ml): 0.341000
Solubility(mol/l): 0.001460
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.01
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
35127576

O=C(c1cc2c([nH]1)cccc2)Nc1nccs1
Physiochemical Properties
Formula: C12H9N3OS
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 68.18
TPSA: 86.02


Lipophilicity
LogPo/w(iLOGP): 1.83
LogPo/w(XLOGP3): 2.98
LogPo/w(WLOGP): 2.69

LogPo/w(MLOGP):1.18
LogPo/w(SILICOS-IT): 3.28
Consensus LogPo/w:2.39

Water solubility
ESOL
LogS: -3.64
Solubility(mg/ml): 0.056100
Solubility(mol/l): 0.000231
Class: Soluble

Ali
LogS: -4.45
Solubility(mg/ml): 0.008630
Solubility(mol/l): 0.000036
Class: Moderately soluble

SilicosIT
LogS: -4.70
Solubility(mg/ml): 0.004810
Solubility(mol/l): 0.000020
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.67
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
57517779

[O-]C(=O)C[C@H](c1ccccc1Cl)[NH+](C)C
Physiochemical Properties
Formula: C11H14ClNO2
Mol.Weight: 227.69
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 59.63
TPSA: 44.57


Lipophilicity
LogPo/w(iLOGP): 1.93
LogPo/w(XLOGP3): -0.36
LogPo/w(WLOGP): -0.66

LogPo/w(MLOGP):-1.44
LogPo/w(SILICOS-IT): 1.87
Consensus LogPo/w:0.27

Water solubility
ESOL
LogS: -1.06
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.087700
Class: Very soluble

Ali
LogS: -0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.770000
Class: Very soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.250000
Solubility(mol/l): 0.001100
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.94
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.06
76168196

CN1CC[NH2+][C@H](C1)Cc1nccn1O
Physiochemical Properties
Formula: C9H17N4O
Mol.Weight: 197.26
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 61.15
TPSA: 57.90


Lipophilicity
LogPo/w(iLOGP): 1.88
LogPo/w(XLOGP3): -0.16
LogPo/w(WLOGP): -2.22

LogPo/w(MLOGP):-3.84
LogPo/w(SILICOS-IT): -0.49
Consensus LogPo/w:-0.97

Water solubility
ESOL
LogS: -1.09
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.080400
Class: Very soluble

Ali
LogS: -0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.251000
Class: Very soluble

SilicosIT
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.126000
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.62
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.16
37414326

C[NH2+][C@H](c1cccs1)Cc1cccs1
Physiochemical Properties
Formula: C11H14NS2
Mol.Weight: 224.37
Heavy atoms: 14
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 0
H-bond donors: 1
MR: 65.32
TPSA: 73.09


Lipophilicity
LogPo/w(iLOGP): 2.85
LogPo/w(XLOGP3): 2.71
LogPo/w(WLOGP): 1.96

LogPo/w(MLOGP):-1.47
LogPo/w(SILICOS-IT): 4.89
Consensus LogPo/w:2.19

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000627
Class: Soluble

Ali
LogS: -3.90
Solubility(mg/ml): 0.028400
Solubility(mol/l): 0.000126
Class: Soluble

SilicosIT
LogS: -4.35
Solubility(mg/ml): 0.009980
Solubility(mol/l): 0.000045
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log Kp: -5.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.76
35149435

O=C(c1cc2c([nH]1)cccc2)Nc1ncccn1
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.10
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.71
LogPo/w(XLOGP3): 2.23
LogPo/w(WLOGP): 2.02

LogPo/w(MLOGP):0.99
LogPo/w(SILICOS-IT): 2.08
Consensus LogPo/w:1.81

Water solubility
ESOL
LogS: -3.14
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000723
Class: Soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.107000
Solubility(mol/l): 0.000447
Class: Soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002060
Solubility(mol/l): 0.000009
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.76
47343388

C[C@@H]1C[C@H]1C(=O)Nc1nnc([nH]1)c1ccccn1
Physiochemical Properties
Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.23
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 0.07
LogPo/w(XLOGP3): 0.51
LogPo/w(WLOGP): 1.27

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 1.56
Consensus LogPo/w:0.81

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.013900
Class: Very soluble

Ali
LogS: -1.84
Solubility(mg/ml): 3.560000
Solubility(mol/l): 0.014600
Class: Very soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.041300
Solubility(mol/l): 0.000170
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
62015176

[O-]C(=O)C[NH+]([C@@H](c1ccccc1Cl)C)C
Physiochemical Properties
Formula: C11H14ClNO2
Mol.Weight: 227.69
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 59.63
TPSA: 44.57


Lipophilicity
LogPo/w(iLOGP): 2.07
LogPo/w(XLOGP3): 0.10
LogPo/w(WLOGP): -0.66

LogPo/w(MLOGP):-1.44
LogPo/w(SILICOS-IT): 1.87
Consensus LogPo/w:0.39

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045000
Class: Very soluble

Ali
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.256000
Class: Very soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.250000
Solubility(mol/l): 0.001100
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.62
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.93
63216010

Nc1nccnc1c1nc2c([nH]1)cccc2F
Physiochemical Properties
Formula: C11H8FN5
Mol.Weight: 229.21
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 61.48
TPSA: 80.48


Lipophilicity
LogPo/w(iLOGP): 1.49
LogPo/w(XLOGP3): 0.80
LogPo/w(WLOGP): 2.17

LogPo/w(MLOGP):0.78
LogPo/w(SILICOS-IT): 2.15
Consensus LogPo/w:1.48

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004450
Class: Soluble

Ali
LogS: -2.07
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.008480
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.005610
Solubility(mol/l): 0.000025
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -7.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
47343355

O=C(C1CCC1)Nc1nnc([nH]1)c1ccccn1
Physiochemical Properties
Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.23
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): -0.02
LogPo/w(XLOGP3): 0.61
LogPo/w(WLOGP): 1.41

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 1.72
Consensus LogPo/w:0.87

Water solubility
ESOL
LogS: -1.92
Solubility(mg/ml): 2.920000
Solubility(mol/l): 0.012000
Class: Very soluble

Ali
LogS: -1.94
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.011500
Class: Very soluble

SilicosIT
LogS: -3.89
Solubility(mg/ml): 0.031100
Solubility(mol/l): 0.000128
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.40
82379079

[O-]C(=O)[C@@H](Cc1nc2c([nH]1)cccn2)[NH3+]
Physiochemical Properties
Formula: C9H10N4O2
Mol.Weight: 206.20
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.22
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 52.26
TPSA: 109.34


Lipophilicity
LogPo/w(iLOGP): 0.20
LogPo/w(XLOGP3): -2.54
LogPo/w(WLOGP): -2.14

LogPo/w(MLOGP):-4.29
LogPo/w(SILICOS-IT): 0.49
Consensus LogPo/w:-1.65

Water solubility
ESOL
LogS: 0.24
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.720000
Class: Highly soluble

Ali
LogS: 0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 6.140000
Class: Highly soluble

SilicosIT
LogS: -2.01
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.009710
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.36
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.39
68572046

Cc1ccnc(c1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 68.40
TPSA: 53.60


Lipophilicity
LogPo/w(iLOGP): 0.94
LogPo/w(XLOGP3): 2.99
LogPo/w(WLOGP): 3.01

LogPo/w(MLOGP):2.16
LogPo/w(SILICOS-IT): 2.69
Consensus LogPo/w:2.36

Water solubility
ESOL
LogS: -3.64
Solubility(mg/ml): 0.052000
Solubility(mol/l): 0.000232
Class: Soluble

Ali
LogS: -3.78
Solubility(mg/ml): 0.037300
Solubility(mol/l): 0.000166
Class: Soluble

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.000706
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log Kp: -5.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
76167662

[O-]C(=O)c1cnn(c1C[C@@H]1COCC[NH2+]1)C
Physiochemical Properties
Formula: C10H15N3O3
Mol.Weight: 225.24
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.60
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 59.35
TPSA: 83.79


Lipophilicity
LogPo/w(iLOGP): 1.62
LogPo/w(XLOGP3): -2.96
LogPo/w(WLOGP): -3.09

LogPo/w(MLOGP):-4.04
LogPo/w(SILICOS-IT): 0.27
Consensus LogPo/w:-1.64

Water solubility
ESOL
LogS: 0.60
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.940000
Class: Highly soluble

Ali
LogS: 1.76
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.055700
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.78
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
82309515

[O-]C(=O)[C@@H]([C@H](Cc1cccc2c1cccc2)[NH3+])O
Physiochemical Properties
Formula: C14H15NO3
Mol.Weight: 245.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 68.29
TPSA: 88.00


Lipophilicity
LogPo/w(iLOGP): 1.56
LogPo/w(XLOGP3): -0.78
LogPo/w(WLOGP): -0.90

LogPo/w(MLOGP):-2.23
LogPo/w(SILICOS-IT): 1.60
Consensus LogPo/w:-0.15

Water solubility
ESOL
LogS: -1.02
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.096300
Class: Very soluble

Ali
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.257000
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.234000
Solubility(mol/l): 0.000953
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.35
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
40071197

O=C(c1ccccn1)Nc1n[nH]cn1
Physiochemical Properties
Formula: C8H7N5O
Mol.Weight: 189.17
Heavy atoms: 14
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 48.39
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 0.46
LogPo/w(XLOGP3): 0.42
LogPo/w(WLOGP): 0.26

LogPo/w(MLOGP):-0.56
LogPo/w(SILICOS-IT): 0.60
Consensus LogPo/w:0.24

Water solubility
ESOL
LogS: -1.66
Solubility(mg/ml): 4.130000
Solubility(mol/l): 0.021800
Class: Very soluble

Ali
LogS: -1.74
Solubility(mg/ml): 3.430000
Solubility(mol/l): 0.018100
Class: Very soluble

SilicosIT
LogS: -3.01
Solubility(mg/ml): 0.185000
Solubility(mol/l): 0.000977
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75
9001839

N#Cc1ccsc1NC(=O)c1nn(c(c1)C)C
Physiochemical Properties
Formula: C11H10N4OS
Mol.Weight: 246.29
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 65.26
TPSA: 98.95


Lipophilicity
LogPo/w(iLOGP): 1.70
LogPo/w(XLOGP3): 2.09
LogPo/w(WLOGP): 1.72

LogPo/w(MLOGP):0.32
LogPo/w(SILICOS-IT): 2.17
Consensus LogPo/w:1.60

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.295000
Solubility(mol/l): 0.001200
Class: Soluble

Ali
LogS: -3.80
Solubility(mg/ml): 0.039200
Solubility(mol/l): 0.000159
Class: Soluble

SilicosIT
LogS: -3.06
Solubility(mg/ml): 0.213000
Solubility(mol/l): 0.000865
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
12505881

NC(=O)[C@H]1C(=O)[C@@H](NC1=[NH2+])Cc1c[nH]cn1
Physiochemical Properties
Formula: C9H12N5O2
Mol.Weight: 222.22
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 4
MR: 59.56
TPSA: 126.46


Lipophilicity
LogPo/w(iLOGP): 0.00
LogPo/w(XLOGP3): -0.76
LogPo/w(WLOGP): -3.63

LogPo/w(MLOGP):-1.90
LogPo/w(SILICOS-IT): 0.07
Consensus LogPo/w:-1.24

Water solubility
ESOL
LogS: -0.77
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.169000
Class: Very soluble

Ali
LogS: -1.42
Solubility(mg/ml): 8.480000
Solubility(mol/l): 0.038200
Class: Very soluble

SilicosIT
LogS: -1.86
Solubility(mg/ml): 3.070000
Solubility(mol/l): 0.013800
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.20
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 3.10
38038868

O=C(Cn1cnc(n1)N)NCc1cccc(c1)C
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 67.76
TPSA: 85.83


Lipophilicity
LogPo/w(iLOGP): 1.23
LogPo/w(XLOGP3): 0.96
LogPo/w(WLOGP): 0.34

LogPo/w(MLOGP):0.78
LogPo/w(SILICOS-IT): 0.48
Consensus LogPo/w:0.76

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 2.000000
Solubility(mol/l): 0.008170
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004470
Class: Soluble

SilicosIT
LogS: -3.40
Solubility(mg/ml): 0.097900
Solubility(mol/l): 0.000399
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.11
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
32726043

O=C(c1cc2c([nH]1)cccc2)Nc1ccncc1
Physiochemical Properties
Formula: C14H11N3O
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 70.31
TPSA: 57.78


Lipophilicity
LogPo/w(iLOGP): 1.62
LogPo/w(XLOGP3): 2.55
LogPo/w(WLOGP): 2.62

LogPo/w(MLOGP):1.27
LogPo/w(SILICOS-IT): 2.63
Consensus LogPo/w:2.14

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000461
Class: Soluble

Ali
LogS: -3.41
Solubility(mg/ml): 0.092200
Solubility(mol/l): 0.000388
Class: Soluble

SilicosIT
LogS: -5.43
Solubility(mg/ml): 0.000871
Solubility(mol/l): 0.000004
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.94
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.74
45238646

CNC(=O)c1nc2c([nH]1)cccc2C
Physiochemical Properties
Formula: C10H11N3O
Mol.Weight: 189.21
Heavy atoms: 14
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 54.06
TPSA: 57.78


Lipophilicity
LogPo/w(iLOGP): 1.81
LogPo/w(XLOGP3): 1.46
LogPo/w(WLOGP): 1.23

LogPo/w(MLOGP):0.80
LogPo/w(SILICOS-IT): 1.98
Consensus LogPo/w:1.46

Water solubility
ESOL
LogS: -2.28
Solubility(mg/ml): 1.000000
Solubility(mol/l): 0.005290
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 0.994000
Solubility(mol/l): 0.005250
Class: Soluble

SilicosIT
LogS: -3.69
Solubility(mg/ml): 0.038800
Solubility(mol/l): 0.000205
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.64
76172180

C[NH2+][C@H](c1nc2c([nH]1)cccc2)C(=O)[O-]
Physiochemical Properties
Formula: C10H11N3O2
Mol.Weight: 205.21
Heavy atoms: 15
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 54.56
TPSA: 85.42


Lipophilicity
LogPo/w(iLOGP): -0.07
LogPo/w(XLOGP3): -1.59
LogPo/w(WLOGP): -1.78

LogPo/w(MLOGP):-3.58
LogPo/w(SILICOS-IT): 1.07
Consensus LogPo/w:-1.19

Water solubility
ESOL
LogS: -0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.440000
Class: Very soluble

Ali
LogS: 0.30
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.020000
Class: Highly soluble

SilicosIT
LogS: -2.78
Solubility(mg/ml): 0.342000
Solubility(mol/l): 0.001670
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.68
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.25
48888736

O=C(c1cnn[nH]1)NCc1ccc2c(c1)OCO2
Physiochemical Properties
Formula: C11H10N4O3
Mol.Weight: 246.22
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 59.93
TPSA: 89.13


Lipophilicity
LogPo/w(iLOGP): 1.50
LogPo/w(XLOGP3): 0.59
LogPo/w(WLOGP): 0.31

LogPo/w(MLOGP):0.23
LogPo/w(SILICOS-IT): 1.34
Consensus LogPo/w:0.79

Water solubility
ESOL
LogS: -1.93
Solubility(mg/ml): 2.920000
Solubility(mol/l): 0.011800
Class: Very soluble

Ali
LogS: -2.04
Solubility(mg/ml): 2.270000
Solubility(mol/l): 0.009220
Class: Soluble

SilicosIT
LogS: -3.54
Solubility(mg/ml): 0.070400
Solubility(mol/l): 0.000286
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.38
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.28
75913878

Cc1cc(cc(c1)C)NC(=O)c1n[nH]cn1
Physiochemical Properties
Formula: C11H12N4O
Mol.Weight: 216.24
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 60.53
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.26
LogPo/w(XLOGP3): 1.88
LogPo/w(WLOGP): 1.48

LogPo/w(MLOGP):0.76
LogPo/w(SILICOS-IT): 2.02
Consensus LogPo/w:1.48

Water solubility
ESOL
LogS: -2.68
Solubility(mg/ml): 0.456000
Solubility(mol/l): 0.002110
Class: Soluble

Ali
LogS: -2.99
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.001030
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000069
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.28
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
88235034

C[C@H](c1ccc(c(c1)F)C)NC(=O)c1n[nH]cc1
Physiochemical Properties
Formula: C13H14FN3O
Mol.Weight: 247.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.80
TPSA: 57.78


Lipophilicity
LogPo/w(iLOGP): 1.60
LogPo/w(XLOGP3): 2.19
LogPo/w(WLOGP): 2.44

LogPo/w(MLOGP):1.87
LogPo/w(SILICOS-IT): 3.03
Consensus LogPo/w:2.23

Water solubility
ESOL
LogS: -2.94
Solubility(mg/ml): 0.283000
Solubility(mol/l): 0.001150
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.227000
Solubility(mol/l): 0.000918
Class: Soluble

SilicosIT
LogS: -4.86
Solubility(mg/ml): 0.003410
Solubility(mol/l): 0.000014
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.25
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.33
73760346

O=C(c1cc2c([nH]1)cccc2F)Nc1c[nH]nc1
Physiochemical Properties
Formula: C12H9FN4O
Mol.Weight: 244.22
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 64.62
TPSA: 73.57


Lipophilicity
LogPo/w(iLOGP): 1.00
LogPo/w(XLOGP3): 1.61
LogPo/w(WLOGP): 2.51

LogPo/w(MLOGP):1.16
LogPo/w(SILICOS-IT): 2.57
Consensus LogPo/w:1.77

Water solubility
ESOL
LogS: -2.75
Solubility(mg/ml): 0.438000
Solubility(mol/l): 0.001790
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.418000
Solubility(mol/l): 0.001710
Class: Soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002910
Solubility(mol/l): 0.000012
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
76167454

On1c(C[C@@H]2COCC[NH2+]2)nc2c1cccc2
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 68.12
TPSA: 63.89


Lipophilicity
LogPo/w(iLOGP): 2.09
LogPo/w(XLOGP3): 1.08
LogPo/w(WLOGP): -0.60

LogPo/w(MLOGP):-2.65
LogPo/w(SILICOS-IT): 0.92
Consensus LogPo/w:0.17

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005850
Class: Soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.270000
Solubility(mol/l): 0.009690
Class: Soluble

SilicosIT
LogS: -2.59
Solubility(mg/ml): 0.598000
Solubility(mol/l): 0.002550
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.15
43519316

N#C[C@H]([S@@](=O)c1nc2c([nH]1)cc(cc2)N)C
Physiochemical Properties
Formula: C10H10N4OS
Mol.Weight: 234.28
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 62.27
TPSA: 114.77


Lipophilicity
LogPo/w(iLOGP): 0.31
LogPo/w(XLOGP3): 0.55
LogPo/w(WLOGP): 2.04

LogPo/w(MLOGP):-0.25
LogPo/w(SILICOS-IT): 0.50
Consensus LogPo/w:0.63

Water solubility
ESOL
LogS: -1.92
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.011900
Class: Very soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.688000
Solubility(mol/l): 0.002940
Class: Soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000796
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.34
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.06
12946727

Cn1ccc(n1)NC(=O)c1cc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 69.56
TPSA: 62.71


Lipophilicity
LogPo/w(iLOGP): 0.94
LogPo/w(XLOGP3): 1.86
LogPo/w(WLOGP): 1.96

LogPo/w(MLOGP):1.43
LogPo/w(SILICOS-IT): 1.60
Consensus LogPo/w:1.56

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.317000
Solubility(mol/l): 0.001320
Class: Soluble

Ali
LogS: -2.80
Solubility(mg/ml): 0.382000
Solubility(mol/l): 0.001590
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000062
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.01
5730326

O=C(Nc1[n-]ncn1)COc1cc(C)cc(c1)C
Physiochemical Properties
Formula: C12H13N4O2
Mol.Weight: 245.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 65.61
TPSA: 77.00


Lipophilicity
LogPo/w(iLOGP): 0.26
LogPo/w(XLOGP3): 1.92
LogPo/w(WLOGP): 0.88

LogPo/w(MLOGP):1.04
LogPo/w(SILICOS-IT): 1.92
Consensus LogPo/w:1.20

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.498000
Solubility(mol/l): 0.002030
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.169000
Solubility(mol/l): 0.000691
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.012100
Solubility(mol/l): 0.000049
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
96896497

Cc1[nH]nc(c1)c1scc(n1)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C12H17N4S
Mol.Weight: 249.36
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 74.42
TPSA: 86.42


Lipophilicity
LogPo/w(iLOGP): 2.27
LogPo/w(XLOGP3): 1.76
LogPo/w(WLOGP): 0.73

LogPo/w(MLOGP):-2.77
LogPo/w(SILICOS-IT): 3.98
Consensus LogPo/w:1.19

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.462000
Solubility(mol/l): 0.001850
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000642
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010500
Solubility(mol/l): 0.000042
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.57
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.42
42196065

CC[C@H]([S@@](=O)c1nc2c([nH]1)cc(cc2)N)C
Physiochemical Properties
Formula: C11H15N3OS
Mol.Weight: 237.32
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.33
TPSA: 90.98


Lipophilicity
LogPo/w(iLOGP): 1.23
LogPo/w(XLOGP3): 1.49
LogPo/w(WLOGP): 2.92

LogPo/w(MLOGP):0.95
LogPo/w(SILICOS-IT): 1.33
Consensus LogPo/w:1.59

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.807000
Solubility(mol/l): 0.003400
Class: Soluble

Ali
LogS: -3.01
Solubility(mg/ml): 0.233000
Solubility(mol/l): 0.000982
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.037200
Solubility(mol/l): 0.000157
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.08
1144319

Nc1nn(c(n1)N)c1cc(C)nc2n1ncn2
Physiochemical Properties
Formula: C8H9N9
Mol.Weight: 231.22
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.12
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 2
MR: 59.47
TPSA: 125.83


Lipophilicity
LogPo/w(iLOGP): 0.49
LogPo/w(XLOGP3): -0.12
LogPo/w(WLOGP): -0.81

LogPo/w(MLOGP):-0.17
LogPo/w(SILICOS-IT): -2.04
Consensus LogPo/w:-0.53

Water solubility
ESOL
LogS: -1.74
Solubility(mg/ml): 4.190000
Solubility(mol/l): 0.018100
Class: Very soluble

Ali
LogS: -2.07
Solubility(mg/ml): 1.970000
Solubility(mol/l): 0.008530
Class: Soluble

SilicosIT
LogS: -1.18
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.066800
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.80
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
5605231

O=C(c1ncn[n-]1)Nc1nccs1
Physiochemical Properties
Formula: C6H4N5OS
Mol.Weight: 194.19
Heavy atoms: 13
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 45.24
TPSA: 108.90


Lipophilicity
LogPo/w(iLOGP): -0.52
LogPo/w(XLOGP3): 0.52
LogPo/w(WLOGP): -0.05

LogPo/w(MLOGP):-0.80
LogPo/w(SILICOS-IT): 1.40
Consensus LogPo/w:0.11

Water solubility
ESOL
LogS: -1.74
Solubility(mg/ml): 3.510000
Solubility(mol/l): 0.018100
Class: Very soluble

Ali
LogS: -2.38
Solubility(mg/ml): 0.814000
Solubility(mol/l): 0.004190
Class: Soluble

SilicosIT
LogS: -2.28
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.005240
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.12
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
83376817

O=c1[nH]c(NCc2cccs2)nc2c1nc[nH]2
Physiochemical Properties
Formula: C10H9N5OS
Mol.Weight: 247.28
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 66.18
TPSA: 114.70


Lipophilicity
LogPo/w(iLOGP): 0.79
LogPo/w(XLOGP3): 0.54
LogPo/w(WLOGP): 0.98

LogPo/w(MLOGP):0.18
LogPo/w(SILICOS-IT): 2.84
Consensus LogPo/w:1.07

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.860000
Solubility(mol/l): 0.007500
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.746000
Solubility(mol/l): 0.003020
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011800
Solubility(mol/l): 0.000048
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.29
47343387

C[C@H]1C[C@@H]1C(=O)Nc1nnc([nH]1)c1ccccn1
Physiochemical Properties
Formula: C12H13N5O
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 66.23
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 0.01
LogPo/w(XLOGP3): 0.51
LogPo/w(WLOGP): 1.27

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 1.56
Consensus LogPo/w:0.80

Water solubility
ESOL
LogS: -1.86
Solubility(mg/ml): 3.380000
Solubility(mol/l): 0.013900
Class: Very soluble

Ali
LogS: -1.84
Solubility(mg/ml): 3.560000
Solubility(mol/l): 0.014600
Class: Very soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.041300
Solubility(mol/l): 0.000170
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.08
988330

Cc1ccc(nc1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 2
MR: 68.40
TPSA: 53.60


Lipophilicity
LogPo/w(iLOGP): 1.72
LogPo/w(XLOGP3): 2.99
LogPo/w(WLOGP): 3.01

LogPo/w(MLOGP):2.16
LogPo/w(SILICOS-IT): 2.69
Consensus LogPo/w:2.51

Water solubility
ESOL
LogS: -3.64
Solubility(mg/ml): 0.052000
Solubility(mol/l): 0.000232
Class: Soluble

Ali
LogS: -3.78
Solubility(mg/ml): 0.037300
Solubility(mol/l): 0.000166
Class: Soluble

SilicosIT
LogS: -5.50
Solubility(mg/ml): 0.000706
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
57496477

[O-]C(=O)C[C@H](c1ccccc1F)[NH+](C)C
Physiochemical Properties
Formula: C11H14FNO2
Mol.Weight: 211.23
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 54.58
TPSA: 44.57


Lipophilicity
LogPo/w(iLOGP): 2.06
LogPo/w(XLOGP3): -0.89
LogPo/w(WLOGP): -0.75

LogPo/w(MLOGP):-1.58
LogPo/w(SILICOS-IT): 1.65
Consensus LogPo/w:0.10

Water solubility
ESOL
LogS: -0.62
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.239000
Class: Very soluble

Ali
LogS: 0.44
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.730000
Class: Highly soluble

SilicosIT
LogS: -2.62
Solubility(mg/ml): 0.506000
Solubility(mol/l): 0.002390
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.22
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
49234170

Nc1c[nH]c(c1)C(=O)Nc1scc(n1)C1CC1
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 67.55
TPSA: 112.04


Lipophilicity
LogPo/w(iLOGP): 0.91
LogPo/w(XLOGP3): 1.14
LogPo/w(WLOGP): 1.94

LogPo/w(MLOGP):0.26
LogPo/w(SILICOS-IT): 2.50
Consensus LogPo/w:1.35

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.340000
Solubility(mol/l): 0.005380
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.203000
Solubility(mol/l): 0.000818
Class: Soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.134000
Solubility(mol/l): 0.000540
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
37561107

O=C(Nc1ccn(n1)C)Nc1cccc(c1)N
Physiochemical Properties
Formula: C11H13N5O
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 66.61
TPSA: 84.97


Lipophilicity
LogPo/w(iLOGP): 1.66
LogPo/w(XLOGP3): 0.45
LogPo/w(WLOGP): 1.27

LogPo/w(MLOGP):1.03
LogPo/w(SILICOS-IT): -0.48
Consensus LogPo/w:0.79

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 3.910000
Solubility(mol/l): 0.016900
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.640000
Solubility(mol/l): 0.015800
Class: Very soluble

SilicosIT
LogS: -3.02
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.000966
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.40
75912495

N#Cc1cccc(c1)NC(=O)c1n[nH]cn1
Physiochemical Properties
Formula: C10H7N5O
Mol.Weight: 213.20
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 55.31
TPSA: 94.46


Lipophilicity
LogPo/w(iLOGP): 0.64
LogPo/w(XLOGP3): 0.87
LogPo/w(WLOGP): 0.74

LogPo/w(MLOGP):-0.42
LogPo/w(SILICOS-IT): 1.06
Consensus LogPo/w:0.58

Water solubility
ESOL
LogS: -2.02
Solubility(mg/ml): 2.030000
Solubility(mol/l): 0.009540
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.778000
Solubility(mol/l): 0.003650
Class: Soluble

SilicosIT
LogS: -3.47
Solubility(mg/ml): 0.071700
Solubility(mol/l): 0.000337
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.82
75553601

O=C(c1ccnc2c1cccc2)Nc1n[nH]cn1
Physiochemical Properties
Formula: C12H9N5O
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 65.90
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 0.76
LogPo/w(XLOGP3): 1.42
LogPo/w(WLOGP): 1.41

LogPo/w(MLOGP):0.71
LogPo/w(SILICOS-IT): 1.55
Consensus LogPo/w:1.17

Water solubility
ESOL
LogS: -2.64
Solubility(mg/ml): 0.552000
Solubility(mol/l): 0.002310
Class: Soluble

Ali
LogS: -2.78
Solubility(mg/ml): 0.397000
Solubility(mol/l): 0.001660
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004880
Solubility(mol/l): 0.000020
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.75
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.83
74327150

Fc1cnc2c(c1)[nH]c(n2)c1ccc(c(c1)F)F
Physiochemical Properties
Formula: C12H6F3N3
Mol.Weight: 249.19
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 1
MR: 59.20
TPSA: 41.57


Lipophilicity
LogPo/w(iLOGP): 1.68
LogPo/w(XLOGP3): 2.71
LogPo/w(WLOGP): 4.30

LogPo/w(MLOGP):3.27
LogPo/w(SILICOS-IT): 4.22
Consensus LogPo/w:3.24

Water solubility
ESOL
LogS: -3.64
Solubility(mg/ml): 0.056700
Solubility(mol/l): 0.000228
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000580
Class: Soluble

SilicosIT
LogS: -5.90
Solubility(mg/ml): 0.000314
Solubility(mol/l): 0.000001
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
2539024

O=[S@@](c1ccc2n(n1)nnn2)c1ccccc1
Physiochemical Properties
Formula: C10H7N5OS
Mol.Weight: 245.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 0
MR: 59.83
TPSA: 92.25


Lipophilicity
LogPo/w(iLOGP): 1.66
LogPo/w(XLOGP3): 0.99
LogPo/w(WLOGP): 1.55

LogPo/w(MLOGP):2.03
LogPo/w(SILICOS-IT): -0.37
Consensus LogPo/w:1.17

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.766000
Solubility(mol/l): 0.003120
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.748000
Solubility(mol/l): 0.003050
Class: Soluble

SilicosIT
LogS: -3.51
Solubility(mg/ml): 0.076000
Solubility(mol/l): 0.000310
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.09
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.22
42196234

Nc1ccc2c(c1)[nH]c(n2)[S@@](=O)C(F)(F)F
Physiochemical Properties
Formula: C8H6F3N3OS
Mol.Weight: 249.21
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.12
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 53.10
TPSA: 90.98


Lipophilicity
LogPo/w(iLOGP): 0.54
LogPo/w(XLOGP3): 1.38
LogPo/w(WLOGP): 3.91

LogPo/w(MLOGP):0.51
LogPo/w(SILICOS-IT): 1.07
Consensus LogPo/w:1.48

Water solubility
ESOL
LogS: -2.54
Solubility(mg/ml): 0.721000
Solubility(mol/l): 0.002890
Class: Soluble

Ali
LogS: -2.89
Solubility(mg/ml): 0.318000
Solubility(mol/l): 0.001280
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.086000
Solubility(mol/l): 0.000345
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.43
70165748

Clc1cccc(n1)C(=O)Nc1[nH]nc(c1)C
Physiochemical Properties
Formula: C10H9ClN4O
Mol.Weight: 236.66
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 60.57
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.93
LogPo/w(XLOGP3): 2.01
LogPo/w(WLOGP): 1.83

LogPo/w(MLOGP):1.03
LogPo/w(SILICOS-IT): 2.19
Consensus LogPo/w:1.80

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.309000
Solubility(mol/l): 0.001310
Class: Soluble

Ali
LogS: -3.12
Solubility(mg/ml): 0.179000
Solubility(mol/l): 0.000757
Class: Soluble

SilicosIT
LogS: -4.39
Solubility(mg/ml): 0.009620
Solubility(mol/l): 0.000041
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.10
7910634

O=C(c1cc2c([nH]1)cccc2)NCc1ccco1
Physiochemical Properties
Formula: C14H12N2O2
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 68.05
TPSA: 58.03


Lipophilicity
LogPo/w(iLOGP): 1.91
LogPo/w(XLOGP3): 2.66
LogPo/w(WLOGP): 2.54

LogPo/w(MLOGP):1.04
LogPo/w(SILICOS-IT): 2.93
Consensus LogPo/w:2.21

Water solubility
ESOL
LogS: -3.32
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000482
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.070900
Solubility(mol/l): 0.000295
Class: Soluble

SilicosIT
LogS: -5.43
Solubility(mg/ml): 0.000901
Solubility(mol/l): 0.000004
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
20878000

Nc1nnnn1NCc1ccc2c(c1)OCCO2
Physiochemical Properties
Formula: C10H12N6O2
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.30
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 62.62
TPSA: 100.11


Lipophilicity
LogPo/w(iLOGP): 1.74
LogPo/w(XLOGP3): 0.84
LogPo/w(WLOGP): -0.56

LogPo/w(MLOGP):1.12
LogPo/w(SILICOS-IT): -0.59
Consensus LogPo/w:0.51

Water solubility
ESOL
LogS: -2.16
Solubility(mg/ml): 1.710000
Solubility(mol/l): 0.006880
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.741000
Solubility(mol/l): 0.002980
Class: Soluble

SilicosIT
LogS: -2.32
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.004810
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.22
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
57515727

COc1ccccc1[C@H]([NH+](C)C)CC(=O)[O-]
Physiochemical Properties
Formula: C12H17NO3
Mol.Weight: 223.27
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 61.11
TPSA: 53.80


Lipophilicity
LogPo/w(iLOGP): 2.26
LogPo/w(XLOGP3): -1.02
LogPo/w(WLOGP): -1.30

LogPo/w(MLOGP):-2.29
LogPo/w(SILICOS-IT): 1.28
Consensus LogPo/w:-0.21

Water solubility
ESOL
LogS: -0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.296000
Class: Very soluble

Ali
LogS: 0.38
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.380000
Class: Highly soluble

SilicosIT
LogS: -2.47
Solubility(mg/ml): 0.757000
Solubility(mol/l): 0.003390
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.39
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.11
71790011

Clc1cc2[nH]c(nc2cc1F)c1nccnc1
Physiochemical Properties
Formula: C11H6ClFN4
Mol.Weight: 248.64
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 1
MR: 62.09
TPSA: 54.46


Lipophilicity
LogPo/w(iLOGP): 1.87
LogPo/w(XLOGP3): 1.77
LogPo/w(WLOGP): 3.23

LogPo/w(MLOGP):1.48
LogPo/w(SILICOS-IT): 3.51
Consensus LogPo/w:2.37

Water solubility
ESOL
LogS: -3.08
Solubility(mg/ml): 0.205000
Solubility(mol/l): 0.000825
Class: Soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.731000
Solubility(mol/l): 0.002940
Class: Soluble

SilicosIT
LogS: -5.58
Solubility(mg/ml): 0.000648
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -6.56
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.38
83367963

Oc1ccc2c(c1CNc1ncn[nH]1)cccc2
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 69.70
TPSA: 73.83


Lipophilicity
LogPo/w(iLOGP): 1.22
LogPo/w(XLOGP3): 2.69
LogPo/w(WLOGP): 1.93

LogPo/w(MLOGP):1.61
LogPo/w(SILICOS-IT): 2.06
Consensus LogPo/w:1.90

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.086600
Solubility(mol/l): 0.000361
Class: Soluble

Ali
LogS: -3.89
Solubility(mg/ml): 0.030700
Solubility(mol/l): 0.000128
Class: Soluble

SilicosIT
LogS: -4.94
Solubility(mg/ml): 0.002730
Solubility(mol/l): 0.000011
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.86
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.89
40973979

C[NH2+][C@H]1CCC[S@@](=O)c2c1cccc2Cl
Physiochemical Properties
Formula: C11H15ClNOS
Mol.Weight: 244.76
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 65.19
TPSA: 52.89


Lipophilicity
LogPo/w(iLOGP): 2.34
LogPo/w(XLOGP3): 1.50
LogPo/w(WLOGP): 2.02

LogPo/w(MLOGP):-1.49
LogPo/w(SILICOS-IT): 2.06
Consensus LogPo/w:1.28

Water solubility
ESOL
LogS: -2.53
Solubility(mg/ml): 0.718000
Solubility(mol/l): 0.002930
Class: Soluble

Ali
LogS: -2.22
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.006050
Class: Soluble

SilicosIT
LogS: -4.36
Solubility(mg/ml): 0.010800
Solubility(mol/l): 0.000044
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.64
50478543

CC(NC(=O)C[S@@](=O)c1ccncc1N)C
Physiochemical Properties
Formula: C10H15N3O2S
Mol.Weight: 241.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 63.28
TPSA: 104.29


Lipophilicity
LogPo/w(iLOGP): 1.44
LogPo/w(XLOGP3): 0.09
LogPo/w(WLOGP): 1.17

LogPo/w(MLOGP):-0.62
LogPo/w(SILICOS-IT): -0.15
Consensus LogPo/w:0.38

Water solubility
ESOL
LogS: -1.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.045700
Class: Very soluble

Ali
LogS: -1.83
Solubility(mg/ml): 3.530000
Solubility(mol/l): 0.014600
Class: Very soluble

SilicosIT
LogS: -2.92
Solubility(mg/ml): 0.291000
Solubility(mol/l): 0.001210
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.71
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.85
67514183

Fc1ccc2c(c1)cc([nH]2)c1[nH]nc(n1)C
Physiochemical Properties
Formula: C11H9FN4
Mol.Weight: 216.21
Heavy atoms: 16
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 2
MR: 58.60
TPSA: 57.36


Lipophilicity
LogPo/w(iLOGP): 1.54
LogPo/w(XLOGP3): 2.31
LogPo/w(WLOGP): 2.82

LogPo/w(MLOGP):1.52
LogPo/w(SILICOS-IT): 3.45
Consensus LogPo/w:2.33

Water solubility
ESOL
LogS: -3.22
Solubility(mg/ml): 0.131000
Solubility(mol/l): 0.000606
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000703
Class: Soluble

SilicosIT
LogS: -4.94
Solubility(mg/ml): 0.002480
Solubility(mol/l): 0.000012
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.98
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
71261270

Fc1ccc(c(c1)F)Nc1ncc(c(=O)[nH]1)F
Physiochemical Properties
Formula: C10H6F3N3O
Mol.Weight: 241.17
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 5
H-bond donors: 2
MR: 54.28
TPSA: 57.78


Lipophilicity
LogPo/w(iLOGP): 1.51
LogPo/w(XLOGP3): 1.17
LogPo/w(WLOGP): 3.19

LogPo/w(MLOGP):2.09
LogPo/w(SILICOS-IT): 3.03
Consensus LogPo/w:2.20

Water solubility
ESOL
LogS: -2.46
Solubility(mg/ml): 0.831000
Solubility(mol/l): 0.003450
Class: Soluble

Ali
LogS: -1.98
Solubility(mg/ml): 2.530000
Solubility(mol/l): 0.010500
Class: Very soluble

SilicosIT
LogS: -4.97
Solubility(mg/ml): 0.002570
Solubility(mol/l): 0.000011
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.94
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
82943553

[O-]C(=O)C[C@@H]([NH3+])c1cn2c([nH]1)nc(c2)C
Physiochemical Properties
Formula: C9H12N4O2
Mol.Weight: 208.22
Heavy atoms: 15
Aromatic heavy atoms:8
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.88
TPSA: 100.86


Lipophilicity
LogPo/w(iLOGP): 1.12
LogPo/w(XLOGP3): -2.48
LogPo/w(WLOGP): -1.93

LogPo/w(MLOGP):-4.25
LogPo/w(SILICOS-IT): -0.05
Consensus LogPo/w:-1.52

Water solubility
ESOL
LogS: 0.23
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.720000
Class: Highly soluble

Ali
LogS: 0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 8.020000
Class: Highly soluble

SilicosIT
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.069500
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.33
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
76167455

On1c(C[C@H]2COCC[NH2+]2)nc2c1cccc2
Physiochemical Properties
Formula: C12H16N3O2
Mol.Weight: 234.27
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 68.12
TPSA: 63.89


Lipophilicity
LogPo/w(iLOGP): 2.18
LogPo/w(XLOGP3): 1.08
LogPo/w(WLOGP): -0.60

LogPo/w(MLOGP):-2.65
LogPo/w(SILICOS-IT): 0.92
Consensus LogPo/w:0.18

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005850
Class: Soluble

Ali
LogS: -2.01
Solubility(mg/ml): 2.270000
Solubility(mol/l): 0.009690
Class: Soluble

SilicosIT
LogS: -2.59
Solubility(mg/ml): 0.598000
Solubility(mol/l): 0.002550
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.96
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.15
16385281

Fc1ccc(c(c1)F)C(=O)Nc1n[nH]cn1
Physiochemical Properties
Formula: C9H6F2N4O
Mol.Weight: 224.17
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 50.51
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 0.67
LogPo/w(XLOGP3): 1.36
LogPo/w(WLOGP): 1.98

LogPo/w(MLOGP):1.41
LogPo/w(SILICOS-IT): 1.93
Consensus LogPo/w:1.47

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.898000
Solubility(mol/l): 0.004010
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.802000
Solubility(mol/l): 0.003580
Class: Soluble

SilicosIT
LogS: -3.95
Solubility(mg/ml): 0.025300
Solubility(mol/l): 0.000113
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.91
77295197

[O-]C(=O)C[C@@](Cc1ccccn1)([NH3+])C
Physiochemical Properties
Formula: C10H14N2O2
Mol.Weight: 194.23
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 52.26
TPSA: 80.66


Lipophilicity
LogPo/w(iLOGP): 1.44
LogPo/w(XLOGP3): -2.32
LogPo/w(WLOGP): -1.24

LogPo/w(MLOGP):-3.52
LogPo/w(SILICOS-IT): 0.90
Consensus LogPo/w:-0.95

Water solubility
ESOL
LogS: 0.36
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.310000
Class: Highly soluble

Ali
LogS: 1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -2.29
Solubility(mg/ml): 0.998000
Solubility(mol/l): 0.005140
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.13
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
40974902

C[NH2+][C@H]1CCC[S@@](=O)c2c1cc(C)cc2
Physiochemical Properties
Formula: C12H18NOS
Mol.Weight: 224.34
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 65.15
TPSA: 52.89


Lipophilicity
LogPo/w(iLOGP): 2.44
LogPo/w(XLOGP3): 1.24
LogPo/w(WLOGP): 1.67

LogPo/w(MLOGP):-1.76
LogPo/w(SILICOS-IT): 1.91
Consensus LogPo/w:1.10

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005730
Class: Soluble

Ali
LogS: -1.95
Solubility(mg/ml): 2.530000
Solubility(mol/l): 0.011300
Class: Very soluble

SilicosIT
LogS: -4.13
Solubility(mg/ml): 0.016700
Solubility(mol/l): 0.000075
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.63
40975904

CC(c1ccc2c(c1)[C@@H]([NH3+])CCC[S@]2=O)C
Physiochemical Properties
Formula: C13H20NOS
Mol.Weight: 238.37
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.54
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 69.86
TPSA: 63.92


Lipophilicity
LogPo/w(iLOGP): 2.37
LogPo/w(XLOGP3): 1.49
LogPo/w(WLOGP): 2.54

LogPo/w(MLOGP):-1.49
LogPo/w(SILICOS-IT): 2.02
Consensus LogPo/w:1.39

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.811000
Solubility(mol/l): 0.003400
Class: Soluble

Ali
LogS: -2.44
Solubility(mg/ml): 0.866000
Solubility(mol/l): 0.003630
Class: Soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.040900
Solubility(mol/l): 0.000172
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.80
83334014

[O-]C(=O)[C@@H]([NH3+])Cc1cn(c2c1nc(C)nc2)C
Physiochemical Properties
Formula: C11H14N4O2
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 62.13
TPSA: 98.48


Lipophilicity
LogPo/w(iLOGP): 1.56
LogPo/w(XLOGP3): -2.56
LogPo/w(WLOGP): -1.82

LogPo/w(MLOGP):-4.10
LogPo/w(SILICOS-IT): 0.41
Consensus LogPo/w:-1.30

Water solubility
ESOL
LogS: 0.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.340000
Class: Highly soluble

Ali
LogS: 1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.96
Solubility(mg/ml): 2.550000
Solubility(mol/l): 0.010900
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.55
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
74330435

Nc1cnc2c(c1)[nH]c(n2)c1ccc(c(c1)F)F
Physiochemical Properties
Formula: C12H8F2N4
Mol.Weight: 246.22
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 2
MR: 63.65
TPSA: 67.59


Lipophilicity
LogPo/w(iLOGP): 1.21
LogPo/w(XLOGP3): 1.93
LogPo/w(WLOGP): 3.33

LogPo/w(MLOGP):2.29
LogPo/w(SILICOS-IT): 3.08
Consensus LogPo/w:2.37

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.181000
Solubility(mol/l): 0.000736
Class: Soluble

Ali
LogS: -2.97
Solubility(mg/ml): 0.262000
Solubility(mol/l): 0.001060
Class: Soluble

SilicosIT
LogS: -5.26
Solubility(mg/ml): 0.001350
Solubility(mol/l): 0.000005
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.07
97136353

O=C(c1ccnn1C)Nc1n[nH]c(n1)C1CCC1
Physiochemical Properties
Formula: C11H14N6O
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.45
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 64.92
TPSA: 88.49


Lipophilicity
LogPo/w(iLOGP): 1.04
LogPo/w(XLOGP3): 0.92
LogPo/w(WLOGP): 0.87

LogPo/w(MLOGP):0.41
LogPo/w(SILICOS-IT): 0.71
Consensus LogPo/w:0.79

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 1.990000
Solubility(mol/l): 0.008060
Class: Soluble

Ali
LogS: -2.36
Solubility(mg/ml): 1.060000
Solubility(mol/l): 0.004320
Class: Soluble

SilicosIT
LogS: -2.67
Solubility(mg/ml): 0.533000
Solubility(mol/l): 0.002160
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.15
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.59
76170490

C[NH2+][C@@H](C(=O)[O-])Cc1nccn1C=C
Physiochemical Properties
Formula: C9H13N3O2
Mol.Weight: 195.22
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 51.89
TPSA: 74.56


Lipophilicity
LogPo/w(iLOGP): 1.47
LogPo/w(XLOGP3): -2.18
LogPo/w(WLOGP): -2.27

LogPo/w(MLOGP):-4.29
LogPo/w(SILICOS-IT): 0.09
Consensus LogPo/w:-1.44

Water solubility
ESOL
LogS: 0.39
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.450000
Class: Highly soluble

Ali
LogS: 1.15
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.13
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.074800
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.04
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
34139605

O=C(Nc1ccc(cc1F)F)Oc1ccccc1
Physiochemical Properties
Formula: C13H9F2NO2
Mol.Weight: 249.21
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 62.27
TPSA: 38.33


Lipophilicity
LogPo/w(iLOGP): 2.58
LogPo/w(XLOGP3): 3.32
LogPo/w(WLOGP): 4.23

LogPo/w(MLOGP):3.74
LogPo/w(SILICOS-IT): 2.95
Consensus LogPo/w:3.36

Water solubility
ESOL
LogS: -3.71
Solubility(mg/ml): 0.049000
Solubility(mol/l): 0.000197
Class: Soluble

Ali
LogS: -3.80
Solubility(mg/ml): 0.039400
Solubility(mol/l): 0.000158
Class: Soluble

SilicosIT
LogS: -5.22
Solubility(mg/ml): 0.001510
Solubility(mol/l): 0.000006
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.46
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
63202524

O=C(Nc1cc(F)ccc1N)Nc1ccccc1
Physiochemical Properties
Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 69.53
TPSA: 67.15


Lipophilicity
LogPo/w(iLOGP): 1.93
LogPo/w(XLOGP3): 1.90
LogPo/w(WLOGP): 3.10

LogPo/w(MLOGP):2.76
LogPo/w(SILICOS-IT): 1.49
Consensus LogPo/w:2.24

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.401000
Solubility(mol/l): 0.001630
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.286000
Solubility(mol/l): 0.001170
Class: Soluble

SilicosIT
LogS: -4.89
Solubility(mg/ml): 0.003140
Solubility(mol/l): 0.000013
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log Kp: -6.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.17
36878788

[O-]C(=O)C[C@H]([NH2+][C@@H]1CCc2c1cccc2)C
Physiochemical Properties
Formula: C13H17NO2
Mol.Weight: 219.28
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 62.18
TPSA: 56.74


Lipophilicity
LogPo/w(iLOGP): 2.14
LogPo/w(XLOGP3): -0.08
LogPo/w(WLOGP): -0.56

LogPo/w(MLOGP):-1.83
LogPo/w(SILICOS-IT): 2.12
Consensus LogPo/w:0.36

Water solubility
ESOL
LogS: -1.16
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.068800
Class: Very soluble

Ali
LogS: -0.66
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.219000
Class: Very soluble

SilicosIT
LogS: -3.27
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000537
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.69
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
49449849

O=C(c1cc2c([nH]1)cccc2F)Nc1n[nH]cc1
Physiochemical Properties
Formula: C12H9FN4O
Mol.Weight: 244.22
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 64.62
TPSA: 73.57


Lipophilicity
LogPo/w(iLOGP): 1.19
LogPo/w(XLOGP3): 1.94
LogPo/w(WLOGP): 2.51

LogPo/w(MLOGP):1.56
LogPo/w(SILICOS-IT): 2.57
Consensus LogPo/w:1.96

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.272000
Solubility(mol/l): 0.001110
Class: Soluble

Ali
LogS: -3.11
Solubility(mg/ml): 0.190000
Solubility(mol/l): 0.000777
Class: Soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002910
Solubility(mol/l): 0.000012
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.41
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.13
17354631

Nc1ncc2c(n1)nc([nH]2)[C@@H](c1ccccc1)O
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 66.70
TPSA: 100.71


Lipophilicity
LogPo/w(iLOGP): 1.27
LogPo/w(XLOGP3): 0.60
LogPo/w(WLOGP): 0.70

LogPo/w(MLOGP):-0.02
LogPo/w(SILICOS-IT): 1.28
Consensus LogPo/w:0.77

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.006330
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.240000
Solubility(mol/l): 0.005140
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.037900
Solubility(mol/l): 0.000157
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
48889583

O=C(c1n[nH]nc1)Nc1cccc2c1nccc2
Physiochemical Properties
Formula: C12H9N5O
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 65.90
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 0.83
LogPo/w(XLOGP3): 1.58
LogPo/w(WLOGP): 1.41

LogPo/w(MLOGP):0.71
LogPo/w(SILICOS-IT): 1.55
Consensus LogPo/w:1.22

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.438000
Solubility(mol/l): 0.001830
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.271000
Solubility(mol/l): 0.001130
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004880
Solubility(mol/l): 0.000020
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.64
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
37357869

CN([C@](c1ccccn1)(C(=O)[O-])C)C
Physiochemical Properties
Formula: C10H13N2O2
Mol.Weight: 193.22
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 51.04
TPSA: 56.26


Lipophilicity
LogPo/w(iLOGP): 1.51
LogPo/w(XLOGP3): -1.57
LogPo/w(WLOGP): -0.50

LogPo/w(MLOGP):0.16
LogPo/w(SILICOS-IT): 0.53
Consensus LogPo/w:0.03

Water solubility
ESOL
LogS: -0.17
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.679000
Class: Very soluble

Ali
LogS: 0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 7.880000
Class: Highly soluble

SilicosIT
LogS: -1.95
Solubility(mg/ml): 2.170000
Solubility(mol/l): 0.011200
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.59
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
36394407

N#Cc1ccsc1NC(=O)c1ccc(o1)C
Physiochemical Properties
Formula: C11H8N2O2S
Mol.Weight: 232.26
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 60.48
TPSA: 94.27


Lipophilicity
LogPo/w(iLOGP): 2.15
LogPo/w(XLOGP3): 2.84
LogPo/w(WLOGP): 2.58

LogPo/w(MLOGP):0.34
LogPo/w(SILICOS-IT): 3.12
Consensus LogPo/w:2.21

Water solubility
ESOL
LogS: -3.33
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000464
Class: Soluble

Ali
LogS: -4.48
Solubility(mg/ml): 0.007730
Solubility(mol/l): 0.000033
Class: Moderately soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.030700
Solubility(mol/l): 0.000132
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log Kp: -5.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.78
37564970

CCOC(=O)CNC(=O)c1cc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 67.00
TPSA: 71.19


Lipophilicity
LogPo/w(iLOGP): 1.49
LogPo/w(XLOGP3): 2.35
LogPo/w(WLOGP): 1.46

LogPo/w(MLOGP):0.87
LogPo/w(SILICOS-IT): 2.20
Consensus LogPo/w:1.67

Water solubility
ESOL
LogS: -2.82
Solubility(mg/ml): 0.372000
Solubility(mol/l): 0.001510
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.080700
Solubility(mol/l): 0.000328
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.016400
Solubility(mol/l): 0.000067
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.86
38006998

O=C(c1cc2c([nH]1)cccc2)NCc1c[nH]nc1
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 67.93
TPSA: 73.57


Lipophilicity
LogPo/w(iLOGP): 0.95
LogPo/w(XLOGP3): 1.85
LogPo/w(WLOGP): 1.67

LogPo/w(MLOGP):0.76
LogPo/w(SILICOS-IT): 2.51
Consensus LogPo/w:1.55

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.375000
Solubility(mol/l): 0.001560
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.232000
Solubility(mol/l): 0.000964
Class: Soluble

SilicosIT
LogS: -5.05
Solubility(mg/ml): 0.002140
Solubility(mol/l): 0.000009
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.45
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.75
96403146

O=C(C12CC3CC(C2)CC(C1)C3)Nc1ncn[nH]1
Physiochemical Properties
Formula: C13H18N4O
Mol.Weight: 246.31
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.77
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.36
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.27
LogPo/w(XLOGP3): 2.08
LogPo/w(WLOGP): 1.77

LogPo/w(MLOGP):1.71
LogPo/w(SILICOS-IT): 1.68
Consensus LogPo/w:1.70

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.509000
Solubility(mol/l): 0.002070
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000640
Class: Soluble

SilicosIT
LogS: -2.94
Solubility(mg/ml): 0.286000
Solubility(mol/l): 0.001160
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.33
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 4.51
76170241

C[NH2+][C@H](C(=O)[O-])Cc1nc2c(o1)cccn2
Physiochemical Properties
Formula: C10H11N3O3
Mol.Weight: 221.21
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.30
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 55.08
TPSA: 95.66


Lipophilicity
LogPo/w(iLOGP): 1.47
LogPo/w(XLOGP3): -1.76
LogPo/w(WLOGP): -1.92

LogPo/w(MLOGP):-4.39
LogPo/w(SILICOS-IT): 0.77
Consensus LogPo/w:-1.17

Water solubility
ESOL
LogS: -0.25
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.556000
Class: Very soluble

Ali
LogS: 0.27
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.850000
Class: Highly soluble

SilicosIT
LogS: -2.82
Solubility(mg/ml): 0.338000
Solubility(mol/l): 0.001530
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.90
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.10
23143278

O=C(Cc1ccccc1Cl)Nc1[n-]ncn1
Physiochemical Properties
Formula: C10H8ClN4O
Mol.Weight: 235.65
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 59.16
TPSA: 67.77


Lipophilicity
LogPo/w(iLOGP): 0.89
LogPo/w(XLOGP3): 1.72
LogPo/w(WLOGP): 1.08

LogPo/w(MLOGP):1.58
LogPo/w(SILICOS-IT): 2.06
Consensus LogPo/w:1.46

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.553000
Solubility(mol/l): 0.002350
Class: Soluble

Ali
LogS: -2.76
Solubility(mg/ml): 0.410000
Solubility(mol/l): 0.001740
Class: Soluble

SilicosIT
LogS: -4.41
Solubility(mg/ml): 0.009210
Solubility(mol/l): 0.000039
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
65467308

c1ccc(cc1)C(c1ncc[nH]1)c1ccccc1
Physiochemical Properties
Formula: C16H14N2
Mol.Weight: 234.30
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 72.53
TPSA: 28.68


Lipophilicity
LogPo/w(iLOGP): 2.09
LogPo/w(XLOGP3): 3.47
LogPo/w(WLOGP): 3.59

LogPo/w(MLOGP):2.74
LogPo/w(SILICOS-IT): 4.16
Consensus LogPo/w:3.21

Water solubility
ESOL
LogS: -3.98
Solubility(mg/ml): 0.024600
Solubility(mol/l): 0.000105
Class: Soluble

Ali
LogS: -3.75
Solubility(mg/ml): 0.041300
Solubility(mol/l): 0.000176
Class: Soluble

SilicosIT
LogS: -6.32
Solubility(mg/ml): 0.000111
Solubility(mol/l): 0.000000
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.27
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
58688165

Fc1cccc(c1)CNC(=O)c1cnc(cn1)C
Physiochemical Properties
Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 64.44
TPSA: 54.88


Lipophilicity
LogPo/w(iLOGP): 2.48
LogPo/w(XLOGP3): 1.39
LogPo/w(WLOGP): 2.12

LogPo/w(MLOGP):1.02
LogPo/w(SILICOS-IT): 2.77
Consensus LogPo/w:1.96

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.839000
Solubility(mol/l): 0.003420
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007140
Class: Soluble

SilicosIT
LogS: -5.25
Solubility(mg/ml): 0.001390
Solubility(mol/l): 0.000006
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.81
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
86329931

CCc1n[n-]c(n1)[S@@](=O)[C@@H](c1ccccc1)C
Physiochemical Properties
Formula: C12H14N3OS
Mol.Weight: 248.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 66.83
TPSA: 74.95


Lipophilicity
LogPo/w(iLOGP): 1.51
LogPo/w(XLOGP3): 2.27
LogPo/w(WLOGP): 2.41

LogPo/w(MLOGP):1.20
LogPo/w(SILICOS-IT): 2.09
Consensus LogPo/w:1.90

Water solubility
ESOL
LogS: -3.02
Solubility(mg/ml): 0.235000
Solubility(mol/l): 0.000945
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.082100
Solubility(mol/l): 0.000331
Class: Soluble

SilicosIT
LogS: -4.63
Solubility(mg/ml): 0.005810
Solubility(mol/l): 0.000023
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.41
77368241

[O-]C(=O)C[C@](c1ccc2c(c1)nc(o2)C)([NH3+])C
Physiochemical Properties
Formula: C12H14N2O3
Mol.Weight: 234.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 62.04
TPSA: 93.80


Lipophilicity
LogPo/w(iLOGP): 1.81
LogPo/w(XLOGP3): -1.54
LogPo/w(WLOGP): -0.38

LogPo/w(MLOGP):-3.00
LogPo/w(SILICOS-IT): 1.57
Consensus LogPo/w:-0.31

Water solubility
ESOL
LogS: -0.52
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.305000
Class: Very soluble

Ali
LogS: 0.08
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.190000
Class: Highly soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.161000
Solubility(mol/l): 0.000685
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.77
97256710

Cc1ccc2c(c1)c(n[nH]2)C(=O)Nc1n[nH]cn1
Physiochemical Properties
Formula: C11H10N6O
Mol.Weight: 242.24
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.09
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 65.21
TPSA: 99.35


Lipophilicity
LogPo/w(iLOGP): 0.48
LogPo/w(XLOGP3): 1.48
LogPo/w(WLOGP): 1.05

LogPo/w(MLOGP):0.48
LogPo/w(SILICOS-IT): 1.58
Consensus LogPo/w:1.01

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.540000
Solubility(mol/l): 0.002230
Class: Soluble

Ali
LogS: -3.17
Solubility(mg/ml): 0.163000
Solubility(mol/l): 0.000671
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012500
Solubility(mol/l): 0.000052
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.73
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.09
6942699

Cc1n[nH]c(c1)C(=O)Nc1cccc(c1C)Cl
Physiochemical Properties
Formula: C12H12ClN3O
Mol.Weight: 249.70
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.74
TPSA: 57.78


Lipophilicity
LogPo/w(iLOGP): 1.96
LogPo/w(XLOGP3): 2.78
LogPo/w(WLOGP): 2.74

LogPo/w(MLOGP):2.01
LogPo/w(SILICOS-IT): 3.19
Consensus LogPo/w:2.54

Water solubility
ESOL
LogS: -3.42
Solubility(mg/ml): 0.094900
Solubility(mol/l): 0.000380
Class: Soluble

Ali
LogS: -3.65
Solubility(mg/ml): 0.056000
Solubility(mol/l): 0.000224
Class: Soluble

SilicosIT
LogS: -5.15
Solubility(mg/ml): 0.001770
Solubility(mol/l): 0.000007
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.94
40483424

CC(N(C(=O)C1([NH3+])CCCC1)CC(=O)[O-])C
Physiochemical Properties
Formula: C11H20N2O3
Mol.Weight: 228.29
Heavy atoms: 16
Aromatic heavy atoms:0
Fraction Csp3: 0.82
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 59.81
TPSA: 88.08


Lipophilicity
LogPo/w(iLOGP): 1.30
LogPo/w(XLOGP3): -2.01
LogPo/w(WLOGP): -1.47

LogPo/w(MLOGP):-3.47
LogPo/w(SILICOS-IT): 0.27
Consensus LogPo/w:-1.08

Water solubility
ESOL
LogS: 0.34
Solubility(mg/ml): 9.999999
Solubility(mol/l): 2.190000
Class: Highly soluble

Ali
LogS: 0.68
Solubility(mg/ml): 9.999999
Solubility(mol/l): 4.840000
Class: Highly soluble

SilicosIT
LogS: -0.79
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.161000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.12
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.87
22538237

COc1ccc(cc1NC(=O)c1coc(n1)C)C
Physiochemical Properties
Formula: C13H14N2O3
Mol.Weight: 246.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 67.14
TPSA: 64.36


Lipophilicity
LogPo/w(iLOGP): 2.57
LogPo/w(XLOGP3): 2.24
LogPo/w(WLOGP): 2.36

LogPo/w(MLOGP):0.77
LogPo/w(SILICOS-IT): 2.45
Consensus LogPo/w:2.08

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.266000
Solubility(mol/l): 0.001080
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.146000
Solubility(mol/l): 0.000593
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005340
Solubility(mol/l): 0.000022
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.21
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.49
5670148

O=C(C1CCCCC1)Nc1ncn[nH]1
Physiochemical Properties
Formula: C9H14N4O
Mol.Weight: 194.23
Heavy atoms: 14
Aromatic heavy atoms:5
Fraction Csp3: 0.67
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 52.62
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 0.90
LogPo/w(XLOGP3): 1.58
LogPo/w(WLOGP): 1.13

LogPo/w(MLOGP):0.56
LogPo/w(SILICOS-IT): 1.20
Consensus LogPo/w:1.07

Water solubility
ESOL
LogS: -2.11
Solubility(mg/ml): 1.520000
Solubility(mol/l): 0.007840
Class: Soluble

Ali
LogS: -2.67
Solubility(mg/ml): 0.411000
Solubility(mol/l): 0.002110
Class: Soluble

SilicosIT
LogS: -2.30
Solubility(mg/ml): 0.967000
Solubility(mol/l): 0.004980
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.36
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.14
73667317

Clc1ccc(cc1)c1ncc(c(n1)[O-])C(=O)N
Physiochemical Properties
Formula: C11H7ClN3O2
Mol.Weight: 248.65
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 60.71
TPSA: 91.93


Lipophilicity
LogPo/w(iLOGP): 1.44
LogPo/w(XLOGP3): 1.90
LogPo/w(WLOGP): 2.04

LogPo/w(MLOGP):1.14
LogPo/w(SILICOS-IT): 1.73
Consensus LogPo/w:1.65

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.267000
Solubility(mol/l): 0.001070
Class: Soluble

Ali
LogS: -3.45
Solubility(mg/ml): 0.087500
Solubility(mol/l): 0.000352
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.038900
Solubility(mol/l): 0.000156
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.47
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
6736873

COc1ccc(cc1NC(=O)c1[nH]nc(c1)C)C
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 69.23
TPSA: 67.01


Lipophilicity
LogPo/w(iLOGP): 2.19
LogPo/w(XLOGP3): 2.12
LogPo/w(WLOGP): 2.10

LogPo/w(MLOGP):1.18
LogPo/w(SILICOS-IT): 2.58
Consensus LogPo/w:2.03

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.320000
Solubility(mol/l): 0.001300
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000694
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005350
Solubility(mol/l): 0.000022
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
49531820

COc1ccc(cc1NC(=O)c1[nH]nc(c1)C)C
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 69.23
TPSA: 67.01


Lipophilicity
LogPo/w(iLOGP): 2.19
LogPo/w(XLOGP3): 2.12
LogPo/w(WLOGP): 2.10

LogPo/w(MLOGP):1.18
LogPo/w(SILICOS-IT): 2.58
Consensus LogPo/w:2.03

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.320000
Solubility(mol/l): 0.001300
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.170000
Solubility(mol/l): 0.000694
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005350
Solubility(mol/l): 0.000022
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
65321927

O=C(Nc1cccs1)Nc1scc(n1)C
Physiochemical Properties
Formula: C9H9N3OS2
Mol.Weight: 239.32
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.11
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 63.68
TPSA: 110.50


Lipophilicity
LogPo/w(iLOGP): 2.01
LogPo/w(XLOGP3): 2.26
LogPo/w(WLOGP): 2.78

LogPo/w(MLOGP):1.04
LogPo/w(SILICOS-IT): 3.08
Consensus LogPo/w:2.23

Water solubility
ESOL
LogS: -2.98
Solubility(mg/ml): 0.252000
Solubility(mol/l): 0.001050
Class: Soluble

Ali
LogS: -4.22
Solubility(mg/ml): 0.014500
Solubility(mol/l): 0.000061
Class: Moderately soluble

SilicosIT
LogS: -3.53
Solubility(mg/ml): 0.071100
Solubility(mol/l): 0.000297
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.16
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
45783878

O=C(c1cc2c([nH]1)cccc2)NCc1cocc1
Physiochemical Properties
Formula: C14H12N2O2
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 68.05
TPSA: 58.03


Lipophilicity
LogPo/w(iLOGP): 1.89
LogPo/w(XLOGP3): 2.62
LogPo/w(WLOGP): 2.54

LogPo/w(MLOGP):1.04
LogPo/w(SILICOS-IT): 2.93
Consensus LogPo/w:2.20

Water solubility
ESOL
LogS: -3.29
Solubility(mg/ml): 0.123000
Solubility(mol/l): 0.000511
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.078000
Solubility(mol/l): 0.000325
Class: Soluble

SilicosIT
LogS: -5.43
Solubility(mg/ml): 0.000901
Solubility(mol/l): 0.000004
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.91
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
72236704

CC(Cc1[nH]nc(n1)COc1cccc(c1)N)C
Physiochemical Properties
Formula: C13H18N4O
Mol.Weight: 246.31
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 71.15
TPSA: 76.82


Lipophilicity
LogPo/w(iLOGP): 1.74
LogPo/w(XLOGP3): 2.43
LogPo/w(WLOGP): 2.02

LogPo/w(MLOGP):1.40
LogPo/w(SILICOS-IT): 2.50
Consensus LogPo/w:2.02

Water solubility
ESOL
LogS: -3.02
Solubility(mg/ml): 0.235000
Solubility(mol/l): 0.000954
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.050800
Solubility(mol/l): 0.000206
Class: Soluble

SilicosIT
LogS: -4.40
Solubility(mg/ml): 0.009810
Solubility(mol/l): 0.000040
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.08
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.66
32988059

N#Cc1ccsc1NC(=O)c1cccnc1
Physiochemical Properties
Formula: C11H7N3OS
Mol.Weight: 229.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 61.04
TPSA: 94.02


Lipophilicity
LogPo/w(iLOGP): 1.64
LogPo/w(XLOGP3): 1.97
LogPo/w(WLOGP): 2.08

LogPo/w(MLOGP):0.30
LogPo/w(SILICOS-IT): 2.70
Consensus LogPo/w:1.74

Water solubility
ESOL
LogS: -2.81
Solubility(mg/ml): 0.352000
Solubility(mol/l): 0.001540
Class: Soluble

Ali
LogS: -3.57
Solubility(mg/ml): 0.061700
Solubility(mol/l): 0.000269
Class: Soluble

SilicosIT
LogS: -3.90
Solubility(mg/ml): 0.028500
Solubility(mol/l): 0.000124
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.30
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
35247731

O=C(c1cc2c([nH]1)cccc2)Nc1c[nH]nc1
Physiochemical Properties
Formula: C12H10N4O
Mol.Weight: 226.23
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 64.66
TPSA: 73.57


Lipophilicity
LogPo/w(iLOGP): 0.91
LogPo/w(XLOGP3): 1.91
LogPo/w(WLOGP): 1.95

LogPo/w(MLOGP):0.75
LogPo/w(SILICOS-IT): 2.17
Consensus LogPo/w:1.54

Water solubility
ESOL
LogS: -2.86
Solubility(mg/ml): 0.314000
Solubility(mol/l): 0.001390
Class: Soluble

Ali
LogS: -3.08
Solubility(mg/ml): 0.189000
Solubility(mol/l): 0.000835
Class: Soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.005110
Solubility(mol/l): 0.000023
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
83371182

O=c1[nH]c(NCc2cncnc2)nc2c1nc[nH]2
Physiochemical Properties
Formula: C10H9N7O
Mol.Weight: 243.22
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 3
MR: 63.89
TPSA: 112.24


Lipophilicity
LogPo/w(iLOGP): 0.08
LogPo/w(XLOGP3): -0.90
LogPo/w(WLOGP): -0.29

LogPo/w(MLOGP):-1.04
LogPo/w(SILICOS-IT): 1.11
Consensus LogPo/w:-0.21

Water solubility
ESOL
LogS: -1.20
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.063100
Class: Very soluble

Ali
LogS: -0.97
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.106000
Class: Very soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000049
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.42
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
76167457

[O-]n1ccnc1C[C@H]1COCC[NH2+]1
Physiochemical Properties
Formula: C8H13N3O2
Mol.Weight: 183.21
Heavy atoms: 13
Aromatic heavy atoms:5
Fraction Csp3: 0.62
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 51.84
TPSA: 66.72


Lipophilicity
LogPo/w(iLOGP): 1.55
LogPo/w(XLOGP3): -0.35
LogPo/w(WLOGP): -1.65

LogPo/w(MLOGP):-4.16
LogPo/w(SILICOS-IT): -0.03
Consensus LogPo/w:-0.93

Water solubility
ESOL
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.124000
Class: Very soluble

Ali
LogS: -0.59
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.258000
Class: Very soluble

SilicosIT
LogS: -0.91
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.123000
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.67
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.02
43191550

CCOC(=O)Nc1nc2c([nH]1)ccc(c2)OC
Physiochemical Properties
Formula: C11H13N3O3
Mol.Weight: 235.24
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 63.18
TPSA: 76.24


Lipophilicity
LogPo/w(iLOGP): 1.22
LogPo/w(XLOGP3): 1.20
LogPo/w(WLOGP): 1.95

LogPo/w(MLOGP):0.93
LogPo/w(SILICOS-IT): 1.42
Consensus LogPo/w:1.35

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.800000
Solubility(mol/l): 0.007650
Class: Soluble

Ali
LogS: -2.40
Solubility(mg/ml): 0.942000
Solubility(mol/l): 0.004000
Class: Soluble

SilicosIT
LogS: -3.58
Solubility(mg/ml): 0.062000
Solubility(mol/l): 0.000264
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.24
386455

n1ncn(c1)Nc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C9H8N6
Mol.Weight: 200.20
Heavy atoms: 15
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 54.96
TPSA: 71.42


Lipophilicity
LogPo/w(iLOGP): 0.42
LogPo/w(XLOGP3): 1.07
LogPo/w(WLOGP): 1.03

LogPo/w(MLOGP):1.03
LogPo/w(SILICOS-IT): 0.25
Consensus LogPo/w:0.76

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 0.972000
Solubility(mol/l): 0.004850
Class: Soluble

Ali
LogS: -2.16
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.006900
Class: Soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000750
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.76
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.19
49937240

O=c1nc(Nc2ncccn2)[nH]c2c1cccc2
Physiochemical Properties
Formula: C12H9N5O
Mol.Weight: 239.23
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 2
MR: 67.50
TPSA: 83.56


Lipophilicity
LogPo/w(iLOGP): 1.15
LogPo/w(XLOGP3): 1.17
LogPo/w(WLOGP): 1.46

LogPo/w(MLOGP):1.35
LogPo/w(SILICOS-IT): 1.72
Consensus LogPo/w:1.37

Water solubility
ESOL
LogS: -2.59
Solubility(mg/ml): 0.620000
Solubility(mol/l): 0.002590
Class: Soluble

Ali
LogS: -2.52
Solubility(mg/ml): 0.722000
Solubility(mol/l): 0.003020
Class: Soluble

SilicosIT
LogS: -5.07
Solubility(mg/ml): 0.002060
Solubility(mol/l): 0.000009
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.08
72376489

C1CC[C@@H]([NH2+]1)c1cccc(n1)Nc1nccs1
Physiochemical Properties
Formula: C12H15N4S
Mol.Weight: 247.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 74.41
TPSA: 82.66


Lipophilicity
LogPo/w(iLOGP): 2.11
LogPo/w(XLOGP3): 2.02
LogPo/w(WLOGP): 0.97

LogPo/w(MLOGP):-2.54
LogPo/w(SILICOS-IT): 2.81
Consensus LogPo/w:1.08

Water solubility
ESOL
LogS: -2.93
Solubility(mg/ml): 0.293000
Solubility(mol/l): 0.001180
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.102000
Solubility(mol/l): 0.000414
Class: Soluble

SilicosIT
LogS: -4.43
Solubility(mg/ml): 0.009270
Solubility(mol/l): 0.000038
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.99
51072547

Clc1cccc(n1)C(=O)Nc1cccnc1
Physiochemical Properties
Formula: C11H8ClN3O
Mol.Weight: 233.65
Heavy atoms: 16
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 61.26
TPSA: 54.88


Lipophilicity
LogPo/w(iLOGP): 2.09
LogPo/w(XLOGP3): 1.91
LogPo/w(WLOGP): 2.19

LogPo/w(MLOGP):0.88
LogPo/w(SILICOS-IT): 2.16
Consensus LogPo/w:1.85

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.331000
Solubility(mol/l): 0.001420
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.002060
Class: Soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.003760
Solubility(mol/l): 0.000016
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.37
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.12
26462377

Fc1ccc2c(c1)[nH]c(n2)[C@@H](c1ccccc1)O
Physiochemical Properties
Formula: C14H11FN2O
Mol.Weight: 242.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 66.67
TPSA: 48.91


Lipophilicity
LogPo/w(iLOGP): 0.77
LogPo/w(XLOGP3): 2.43
LogPo/w(WLOGP): 2.88

LogPo/w(MLOGP):2.32
LogPo/w(SILICOS-IT): 3.51
Consensus LogPo/w:2.38

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000439
Class: Soluble

Ali
LogS: -3.10
Solubility(mg/ml): 0.192000
Solubility(mol/l): 0.000794
Class: Soluble

SilicosIT
LogS: -5.19
Solubility(mg/ml): 0.001570
Solubility(mol/l): 0.000007
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.05
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.60
83367011

Nc1[nH+]cccc1CNc1ccc2c(c1)[nH]nc2
Physiochemical Properties
Formula: C13H14N5
Mol.Weight: 240.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 4
MR: 72.98
TPSA: 80.87


Lipophilicity
LogPo/w(iLOGP): 1.43
LogPo/w(XLOGP3): 1.61
LogPo/w(WLOGP): 1.24

LogPo/w(MLOGP):1.06
LogPo/w(SILICOS-IT): 1.82
Consensus LogPo/w:1.43

Water solubility
ESOL
LogS: -2.76
Solubility(mg/ml): 0.415000
Solubility(mol/l): 0.001730
Class: Soluble

Ali
LogS: -2.92
Solubility(mg/ml): 0.289000
Solubility(mol/l): 0.001200
Class: Soluble

SilicosIT
LogS: -5.16
Solubility(mg/ml): 0.001660
Solubility(mol/l): 0.000007
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -6.62
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
137613

O=C(Nc1noc(c1)C)Nc1cccc(c1)C
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 65.16
TPSA: 67.16


Lipophilicity
LogPo/w(iLOGP): 2.44
LogPo/w(XLOGP3): 2.03
LogPo/w(WLOGP): 2.55

LogPo/w(MLOGP):1.86
LogPo/w(SILICOS-IT): 1.64
Consensus LogPo/w:2.10

Water solubility
ESOL
LogS: -2.77
Solubility(mg/ml): 0.395000
Solubility(mol/l): 0.001710
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.198000
Solubility(mol/l): 0.000855
Class: Soluble

SilicosIT
LogS: -4.59
Solubility(mg/ml): 0.005940
Solubility(mol/l): 0.000026
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.27
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
25269241

CNC(=O)CNC(=O)c1cc2c([nH]1)ccc(c2)F
Physiochemical Properties
Formula: C12H12FN3O2
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 3
MR: 63.87
TPSA: 73.99


Lipophilicity
LogPo/w(iLOGP): 1.23
LogPo/w(XLOGP3): 1.11
LogPo/w(WLOGP): 1.20

LogPo/w(MLOGP):0.60
LogPo/w(SILICOS-IT): 1.94
Consensus LogPo/w:1.22

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.870000
Solubility(mol/l): 0.007510
Class: Soluble

Ali
LogS: -2.26
Solubility(mg/ml): 1.380000
Solubility(mol/l): 0.005540
Class: Soluble

SilicosIT
LogS: -4.36
Solubility(mg/ml): 0.010900
Solubility(mol/l): 0.000044
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.03
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.85
47516133

O=C(c1cn2c(n1)nccc2)Nc1ccccc1
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 67.20
TPSA: 59.29


Lipophilicity
LogPo/w(iLOGP): 1.27
LogPo/w(XLOGP3): 2.28
LogPo/w(WLOGP): 1.79

LogPo/w(MLOGP):1.25
LogPo/w(SILICOS-IT): 1.00
Consensus LogPo/w:1.52

Water solubility
ESOL
LogS: -3.17
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000673
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.164000
Solubility(mol/l): 0.000688
Class: Soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013800
Solubility(mol/l): 0.000058
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
71779713

CC[C@@H]1CCCC(=C1[O-])C(=O)Nc1ccccc1
Physiochemical Properties
Formula: C15H18NO2
Mol.Weight: 244.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 71.45
TPSA: 52.16


Lipophilicity
LogPo/w(iLOGP): 2.74
LogPo/w(XLOGP3): 3.43
LogPo/w(WLOGP): 3.33

LogPo/w(MLOGP):2.15
LogPo/w(SILICOS-IT): 2.62
Consensus LogPo/w:2.85

Water solubility
ESOL
LogS: -3.50
Solubility(mg/ml): 0.077600
Solubility(mol/l): 0.000317
Class: Soluble

Ali
LogS: -4.21
Solubility(mg/ml): 0.015200
Solubility(mol/l): 0.000062
Class: Moderately soluble

SilicosIT
LogS: -4.03
Solubility(mg/ml): 0.023000
Solubility(mol/l): 0.000094
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log Kp: -5.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.92
19271521

Cc1csc(n1)NC(=O)c1cccc(c1N)C
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 70.66
TPSA: 96.25


Lipophilicity
LogPo/w(iLOGP): 1.86
LogPo/w(XLOGP3): 2.76
LogPo/w(WLOGP): 2.41

LogPo/w(MLOGP):1.33
LogPo/w(SILICOS-IT): 2.95
Consensus LogPo/w:2.26

Water solubility
ESOL
LogS: -3.39
Solubility(mg/ml): 0.100000
Solubility(mol/l): 0.000405
Class: Soluble

Ali
LogS: -4.44
Solubility(mg/ml): 0.009050
Solubility(mol/l): 0.000037
Class: Moderately soluble

SilicosIT
LogS: -4.23
Solubility(mg/ml): 0.014500
Solubility(mol/l): 0.000059
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.34
48723483

Fc1cccc(c1)CCNC(=O)c1n[nH]c(=O)[nH]1
Physiochemical Properties
Formula: C11H11FN4O2
Mol.Weight: 250.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 61.46
TPSA: 90.64


Lipophilicity
LogPo/w(iLOGP): 1.48
LogPo/w(XLOGP3): 0.96
LogPo/w(WLOGP): 0.63

LogPo/w(MLOGP):0.83
LogPo/w(SILICOS-IT): 2.33
Consensus LogPo/w:1.25

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.910000
Solubility(mol/l): 0.007610
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.886000
Solubility(mol/l): 0.003540
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000042
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.14
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 0
Synthetic Accessibility: 2.12
32674211

CCCNC(=O)[C@@]1(C)OC(=O)c2c(C1)cccc2
Physiochemical Properties
Formula: C14H17NO3
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.65
TPSA: 55.40


Lipophilicity
LogPo/w(iLOGP): 2.00
LogPo/w(XLOGP3): 2.27
LogPo/w(WLOGP): 1.68

LogPo/w(MLOGP):1.86
LogPo/w(SILICOS-IT): 2.72
Consensus LogPo/w:2.11

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.405000
Solubility(mol/l): 0.001640
Class: Soluble

Ali
LogS: -3.07
Solubility(mg/ml): 0.210000
Solubility(mol/l): 0.000851
Class: Soluble

SilicosIT
LogS: -4.43
Solubility(mg/ml): 0.009080
Solubility(mol/l): 0.000037
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.20
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.89
35148493

NC(=O)[C@H](NC(=O)c1cc2c([nH]1)cccc2)C
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 63.82
TPSA: 87.98


Lipophilicity
LogPo/w(iLOGP): 1.28
LogPo/w(XLOGP3): 1.41
LogPo/w(WLOGP): 0.77

LogPo/w(MLOGP):0.19
LogPo/w(SILICOS-IT): 1.27
Consensus LogPo/w:0.99

Water solubility
ESOL
LogS: -2.29
Solubility(mg/ml): 1.190000
Solubility(mol/l): 0.005130
Class: Soluble

Ali
LogS: -2.86
Solubility(mg/ml): 0.318000
Solubility(mol/l): 0.001370
Class: Soluble

SilicosIT
LogS: -3.32
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000482
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.71
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.10
5968038

O=C(Nc1[n-]ncn1)COc1ccc(cc1C)C
Physiochemical Properties
Formula: C12H13N4O2
Mol.Weight: 245.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 65.61
TPSA: 77.00


Lipophilicity
LogPo/w(iLOGP): 0.24
LogPo/w(XLOGP3): 1.92
LogPo/w(WLOGP): 0.88

LogPo/w(MLOGP):1.04
LogPo/w(SILICOS-IT): 1.92
Consensus LogPo/w:1.20

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.498000
Solubility(mol/l): 0.002030
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.169000
Solubility(mol/l): 0.000691
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.012100
Solubility(mol/l): 0.000049
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.21
9625356

N#Cc1ccsc1NC(=O)c1ccno1
Physiochemical Properties
Formula: C9H5N3O2S
Mol.Weight: 219.22
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 53.31
TPSA: 107.16


Lipophilicity
LogPo/w(iLOGP): 1.43
LogPo/w(XLOGP3): 1.82
LogPo/w(WLOGP): 1.67

LogPo/w(MLOGP):-0.28
LogPo/w(SILICOS-IT): 2.13
Consensus LogPo/w:1.35

Water solubility
ESOL
LogS: -2.64
Solubility(mg/ml): 0.501000
Solubility(mol/l): 0.002290
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.044700
Solubility(mol/l): 0.000204
Class: Soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.167000
Solubility(mol/l): 0.000760
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
48890025

O=C(c1n[nH]nc1)Nc1cccc2c1cccc2
Physiochemical Properties
Formula: C13H10N4O
Mol.Weight: 238.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 68.10
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 0.81
LogPo/w(XLOGP3): 2.02
LogPo/w(WLOGP): 2.02

LogPo/w(MLOGP):1.53
LogPo/w(SILICOS-IT): 2.08
Consensus LogPo/w:1.69

Water solubility
ESOL
LogS: -3.01
Solubility(mg/ml): 0.234000
Solubility(mol/l): 0.000981
Class: Soluble

Ali
LogS: -3.13
Solubility(mg/ml): 0.176000
Solubility(mol/l): 0.000739
Class: Soluble

SilicosIT
LogS: -5.06
Solubility(mg/ml): 0.002060
Solubility(mol/l): 0.000009
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.02
40974226

CC[NH2+][C@H]1CCC[S@@](=O)c2c1cc(F)cc2
Physiochemical Properties
Formula: C12H17FNOS
Mol.Weight: 242.33
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 64.95
TPSA: 52.89


Lipophilicity
LogPo/w(iLOGP): 2.33
LogPo/w(XLOGP3): 1.34
LogPo/w(WLOGP): 2.31

LogPo/w(MLOGP):-1.36
LogPo/w(SILICOS-IT): 2.19
Consensus LogPo/w:1.36

Water solubility
ESOL
LogS: -2.33
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004650
Class: Soluble

Ali
LogS: -2.05
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.008860
Class: Soluble

SilicosIT
LogS: -4.42
Solubility(mg/ml): 0.009150
Solubility(mol/l): 0.000038
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.83
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.69
3459406

O=C(C1CCCC1)Nc1sc2n(n1)cnn2
Physiochemical Properties
Formula: C9H11N5OS
Mol.Weight: 237.28
Heavy atoms: 16
Aromatic heavy atoms:8
Fraction Csp3: 0.56
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 60.09
TPSA: 100.42


Lipophilicity
LogPo/w(iLOGP): 1.66
LogPo/w(XLOGP3): 1.31
LogPo/w(WLOGP): 1.12

LogPo/w(MLOGP):1.33
LogPo/w(SILICOS-IT): 1.05
Consensus LogPo/w:1.29

Water solubility
ESOL
LogS: -2.31
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004920
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.227000
Solubility(mol/l): 0.000956
Class: Soluble

SilicosIT
LogS: -1.77
Solubility(mg/ml): 3.980000
Solubility(mol/l): 0.016800
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.96
96880829

COc1ccc(cc1[C@@H]1[NH2+]C[C@H]2[C@@H]1[C@H]2C(=O)[O-])C
Physiochemical Properties
Formula: C14H17NO3
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 70.18
TPSA: 65.97


Lipophilicity
LogPo/w(iLOGP): 1.91
LogPo/w(XLOGP3): -1.02
LogPo/w(WLOGP): -1.47

LogPo/w(MLOGP):-2.15
LogPo/w(SILICOS-IT): 1.75
Consensus LogPo/w:-0.19

Water solubility
ESOL
LogS: -0.78
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.166000
Class: Very soluble

Ali
LogS: 0.12
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.320000
Class: Highly soluble

SilicosIT
LogS: -2.80
Solubility(mg/ml): 0.390000
Solubility(mol/l): 0.001580
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.53
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.99
82377009

[O-]C(=O)[C@@H]1CC[NH2+][C@H](C1)c1cccn1C
Physiochemical Properties
Formula: C11H16N2O2
Mol.Weight: 208.26
Heavy atoms: 15
Aromatic heavy atoms:5
Fraction Csp3: 0.55
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 1
MR: 60.09
TPSA: 61.67


Lipophilicity
LogPo/w(iLOGP): 1.82
LogPo/w(XLOGP3): -2.16
LogPo/w(WLOGP): -1.92

LogPo/w(MLOGP):-3.19
LogPo/w(SILICOS-IT): 0.63
Consensus LogPo/w:-0.96

Water solubility
ESOL
LogS: 0.11
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.300000
Class: Highly soluble

Ali
LogS: 1.40
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.53
Solubility(mg/ml): 6.170000
Solubility(mol/l): 0.029600
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.10
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
76137306

[NH3+]C[C@H](C(=O)[O-])Cc1ccc([nH+]c1)N
Physiochemical Properties
Formula: C9H14N3O2
Mol.Weight: 196.23
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.33
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 3
MR: 52.72
TPSA: 107.93


Lipophilicity
LogPo/w(iLOGP): 0.63
LogPo/w(XLOGP3): -2.92
LogPo/w(WLOGP): -2.76

LogPo/w(MLOGP):-3.98
LogPo/w(SILICOS-IT): 0.00
Consensus LogPo/w:-1.81

Water solubility
ESOL
LogS: 0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 5.370000
Class: Highly soluble

Ali
LogS: 1.21
Solubility(mg/ml): 9.999999
Solubility(mol/l): 9.999999
Class: Highly soluble

SilicosIT
LogS: -1.54
Solubility(mg/ml): 5.620000
Solubility(mol/l): 0.028600
Class: Soluble


Phyarmacokinetics
GI Absorption: Low
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.57
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 2
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.30
4385942

Nc1ccc(cc1C)c1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C14H13N3
Mol.Weight: 223.27
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 2
MR: 70.90
TPSA: 54.70


Lipophilicity
LogPo/w(iLOGP): 1.72
LogPo/w(XLOGP3): 2.92
LogPo/w(WLOGP): 3.13

LogPo/w(MLOGP):2.46
LogPo/w(SILICOS-IT): 3.31
Consensus LogPo/w:2.71

Water solubility
ESOL
LogS: -3.65
Solubility(mg/ml): 0.049900
Solubility(mol/l): 0.000223
Class: Soluble

Ali
LogS: -3.73
Solubility(mg/ml): 0.041600
Solubility(mol/l): 0.000186
Class: Soluble

SilicosIT
LogS: -5.46
Solubility(mg/ml): 0.000767
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.59
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.80
7737841

O=C(c1ccncc1)Nc1nn2c(s1)nnc2
Physiochemical Properties
Formula: C9H6N6OS
Mol.Weight: 246.25
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 1
MR: 60.67
TPSA: 113.31


Lipophilicity
LogPo/w(iLOGP): 0.82
LogPo/w(XLOGP3): 0.36
LogPo/w(WLOGP): 0.64

LogPo/w(MLOGP):0.16
LogPo/w(SILICOS-IT): 0.66
Consensus LogPo/w:0.53

Water solubility
ESOL
LogS: -2.00
Solubility(mg/ml): 2.430000
Solubility(mol/l): 0.009890
Class: Soluble

Ali
LogS: -2.30
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.004960
Class: Soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.427000
Solubility(mol/l): 0.001730
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.55
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.65
40973521

C[NH2+][C@H]1CCC[S@@](=O)c2c1cccc2
Physiochemical Properties
Formula: C11H16NOS
Mol.Weight: 210.32
Heavy atoms: 14
Aromatic heavy atoms:6
Fraction Csp3: 0.45
Rotatable bonds: 1
H-bond acceptors: 1
H-bond donors: 1
MR: 60.18
TPSA: 52.89


Lipophilicity
LogPo/w(iLOGP): 2.18
LogPo/w(XLOGP3): 0.87
LogPo/w(WLOGP): 1.36

LogPo/w(MLOGP):-2.04
LogPo/w(SILICOS-IT): 1.44
Consensus LogPo/w:0.76

Water solubility
ESOL
LogS: -1.94
Solubility(mg/ml): 2.400000
Solubility(mol/l): 0.011400
Class: Very soluble

Ali
LogS: -1.56
Solubility(mg/ml): 5.730000
Solubility(mol/l): 0.027200
Class: Very soluble

SilicosIT
LogS: -3.74
Solubility(mg/ml): 0.038400
Solubility(mol/l): 0.000182
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.97
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.57
49822809

N#C[C@H](c1ccccn1)NC(=O)OC(C)(C)C
Physiochemical Properties
Formula: C12H15N3O2
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 62.31
TPSA: 75.01


Lipophilicity
LogPo/w(iLOGP): 2.27
LogPo/w(XLOGP3): 1.38
LogPo/w(WLOGP): 1.85

LogPo/w(MLOGP):0.23
LogPo/w(SILICOS-IT): 1.25
Consensus LogPo/w:1.40

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 1.910000
Solubility(mol/l): 0.008190
Class: Soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.645000
Solubility(mol/l): 0.002760
Class: Soluble

SilicosIT
LogS: -3.12
Solubility(mg/ml): 0.178000
Solubility(mol/l): 0.000762
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.74
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.56
89290619

O=C(Nc1cnccc1C)N[C@@H](c1ccco1)C
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 68.27
TPSA: 67.16


Lipophilicity
LogPo/w(iLOGP): 2.58
LogPo/w(XLOGP3): 1.22
LogPo/w(WLOGP): 2.35

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 1.70
Consensus LogPo/w:1.70

Water solubility
ESOL
LogS: -2.25
Solubility(mg/ml): 1.370000
Solubility(mol/l): 0.005600
Class: Soluble

Ali
LogS: -2.23
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.005920
Class: Soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005660
Solubility(mol/l): 0.000023
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.93
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.04
16545030

O=C(n1cccn1)Nc1cccc2c1cccc2
Physiochemical Properties
Formula: C14H11N3O
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.41
TPSA: 46.92


Lipophilicity
LogPo/w(iLOGP): 1.87
LogPo/w(XLOGP3): 2.75
LogPo/w(WLOGP): 2.93

LogPo/w(MLOGP):2.62
LogPo/w(SILICOS-IT): 1.58
Consensus LogPo/w:2.35

Water solubility
ESOL
LogS: -3.46
Solubility(mg/ml): 0.081900
Solubility(mol/l): 0.000345
Class: Soluble

Ali
LogS: -3.39
Solubility(mg/ml): 0.096600
Solubility(mol/l): 0.000407
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.005820
Solubility(mol/l): 0.000025
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.79
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
18128341

Clc1ccc(cc1)C(=O)Nc1n[nH]cn1
Physiochemical Properties
Formula: C9H7ClN4O
Mol.Weight: 222.63
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 55.61
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 0.74
LogPo/w(XLOGP3): 1.78
LogPo/w(WLOGP): 1.52

LogPo/w(MLOGP):1.15
LogPo/w(SILICOS-IT): 1.73
Consensus LogPo/w:1.38

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.458000
Solubility(mol/l): 0.002060
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.292000
Solubility(mol/l): 0.001310
Class: Soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.022100
Solubility(mol/l): 0.000099
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.39
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.66
42194216

O=C(C[S@@](=O)c1ccccc1N)NC1CC1
Physiochemical Properties
Formula: C11H14N2O2S
Mol.Weight: 238.31
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 63.37
TPSA: 91.40


Lipophilicity
LogPo/w(iLOGP): 1.15
LogPo/w(XLOGP3): 0.92
LogPo/w(WLOGP): 1.47

LogPo/w(MLOGP):0.50
LogPo/w(SILICOS-IT): 0.34
Consensus LogPo/w:0.88

Water solubility
ESOL
LogS: -1.84
Solubility(mg/ml): 3.410000
Solubility(mol/l): 0.014300
Class: Very soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.895000
Solubility(mol/l): 0.003760
Class: Soluble

SilicosIT
LogS: -3.07
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000855
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.67
52885748

[NH3+][C@@H](c1ccccc1)CN1CCN(C1=O)C
Physiochemical Properties
Formula: C12H18N3O
Mol.Weight: 220.29
Heavy atoms: 16
Aromatic heavy atoms:6
Fraction Csp3: 0.42
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 71.51
TPSA: 51.19


Lipophilicity
LogPo/w(iLOGP): 1.74
LogPo/w(XLOGP3): 0.10
LogPo/w(WLOGP): -0.75

LogPo/w(MLOGP):-2.54
LogPo/w(SILICOS-IT): 0.60
Consensus LogPo/w:-0.17

Water solubility
ESOL
LogS: -1.35
Solubility(mg/ml): 9.880000
Solubility(mol/l): 0.044800
Class: Very soluble

Ali
LogS: -0.73
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.186000
Class: Very soluble

SilicosIT
LogS: -2.28
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.005270
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.57
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.31
74330300

Nc1cnc2c(c1)[nH]c(n2)c1cccc(c1)Cl
Physiochemical Properties
Formula: C12H9ClN4
Mol.Weight: 244.68
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 2
MR: 68.74
TPSA: 67.59


Lipophilicity
LogPo/w(iLOGP): 1.34
LogPo/w(XLOGP3): 2.36
LogPo/w(WLOGP): 2.87

LogPo/w(MLOGP):2.02
LogPo/w(SILICOS-IT): 2.90
Consensus LogPo/w:2.30

Water solubility
ESOL
LogS: -3.43
Solubility(mg/ml): 0.090700
Solubility(mol/l): 0.000371
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.093100
Solubility(mol/l): 0.000381
Class: Soluble

SilicosIT
LogS: -5.32
Solubility(mg/ml): 0.001170
Solubility(mol/l): 0.000005
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log Kp: -6.12
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.99
25306508

Cn1ncc(c1)NC(=O)c1cc2c([nH]1)cccc2
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 69.56
TPSA: 62.71


Lipophilicity
LogPo/w(iLOGP): 1.59
LogPo/w(XLOGP3): 1.53
LogPo/w(WLOGP): 1.96

LogPo/w(MLOGP):1.02
LogPo/w(SILICOS-IT): 1.60
Consensus LogPo/w:1.54

Water solubility
ESOL
LogS: -2.67
Solubility(mg/ml): 0.512000
Solubility(mol/l): 0.002130
Class: Soluble

Ali
LogS: -2.46
Solubility(mg/ml): 0.841000
Solubility(mol/l): 0.003500
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.014900
Solubility(mol/l): 0.000062
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.68
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.98
83377469

CC[C@H]1[NH2+]C[C@H](N(C1)c1ccccc1C(=O)N)C
Physiochemical Properties
Formula: C14H22N3O
Mol.Weight: 248.34
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 81.28
TPSA: 62.94


Lipophilicity
LogPo/w(iLOGP): 2.03
LogPo/w(XLOGP3): 1.66
LogPo/w(WLOGP): -0.43

LogPo/w(MLOGP):-2.28
LogPo/w(SILICOS-IT): 1.24
Consensus LogPo/w:0.44

Water solubility
ESOL
LogS: -2.47
Solubility(mg/ml): 0.833000
Solubility(mol/l): 0.003360
Class: Soluble

Ali
LogS: -2.60
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002540
Class: Soluble

SilicosIT
LogS: -3.21
Solubility(mg/ml): 0.154000
Solubility(mol/l): 0.000619
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.64
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.70
384465

O=C(c1cc2c([nH]1)cccc2)Nc1ccccc1
Physiochemical Properties
Formula: C15H12N2O
Mol.Weight: 236.27
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 2
MR: 72.51
TPSA: 44.89


Lipophilicity
LogPo/w(iLOGP): 2.11
LogPo/w(XLOGP3): 3.62
LogPo/w(WLOGP): 3.23

LogPo/w(MLOGP):2.37
LogPo/w(SILICOS-IT): 3.18
Consensus LogPo/w:2.90

Water solubility
ESOL
LogS: -4.00
Solubility(mg/ml): 0.023400
Solubility(mol/l): 0.000099
Class: Moderately soluble

Ali
LogS: -4.25
Solubility(mg/ml): 0.013300
Solubility(mol/l): 0.000056
Class: Moderately soluble

SilicosIT
LogS: -5.81
Solubility(mg/ml): 0.000368
Solubility(mol/l): 0.000002
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 2
Synthetic Accessibility: 1.71
89765108

O=C(Nc1n[nH]cc1)Nc1cc(F)cc(c1)F
Physiochemical Properties
Formula: C10H8F2N4O
Mol.Weight: 238.19
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 3
MR: 57.23
TPSA: 69.81


Lipophilicity
LogPo/w(iLOGP): 1.57
LogPo/w(XLOGP3): 1.31
LogPo/w(WLOGP): 2.79

LogPo/w(MLOGP):2.11
LogPo/w(SILICOS-IT): 1.65
Consensus LogPo/w:1.89

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.050000
Solubility(mol/l): 0.004400
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 1.000000
Solubility(mol/l): 0.004200
Class: Soluble

SilicosIT
LogS: -4.37
Solubility(mg/ml): 0.010200
Solubility(mol/l): 0.000043
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
11990302

Fc1ccccc1CSc1ncn[nH]1
Physiochemical Properties
Formula: C9H8FN3S
Mol.Weight: 209.24
Heavy atoms: 14
Aromatic heavy atoms:11
Fraction Csp3: 0.11
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 52.55
TPSA: 66.87


Lipophilicity
LogPo/w(iLOGP): 1.59
LogPo/w(XLOGP3): 2.43
LogPo/w(WLOGP): 2.50

LogPo/w(MLOGP):2.08
LogPo/w(SILICOS-IT): 2.86
Consensus LogPo/w:2.29

Water solubility
ESOL
LogS: -3.05
Solubility(mg/ml): 0.186000
Solubility(mol/l): 0.000888
Class: Soluble

Ali
LogS: -3.48
Solubility(mg/ml): 0.069800
Solubility(mol/l): 0.000333
Class: Soluble

SilicosIT
LogS: -4.18
Solubility(mg/ml): 0.013800
Solubility(mol/l): 0.000066
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.12
76689780

[O-]C(=O)C[C@@H]1[NH2+][C@H](C)Cc2c1[nH]c1c2nccc1
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.38
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 70.65
TPSA: 85.42


Lipophilicity
LogPo/w(iLOGP): 1.33
LogPo/w(XLOGP3): -1.81
LogPo/w(WLOGP): -1.45

LogPo/w(MLOGP):-3.14
LogPo/w(SILICOS-IT): 1.80
Consensus LogPo/w:-0.66

Water solubility
ESOL
LogS: -0.46
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.348000
Class: Very soluble

Ali
LogS: 0.53
Solubility(mg/ml): 9.999999
Solubility(mol/l): 3.410000
Class: Highly soluble

SilicosIT
LogS: -3.50
Solubility(mg/ml): 0.076900
Solubility(mol/l): 0.000313
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -9.08
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.09
34519267

O[C@@H](C(F)(F)F)C(=O)Nc1ccccc1
Physiochemical Properties
Formula: C9H8F3NO2
Mol.Weight: 219.16
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 46.91
TPSA: 49.33


Lipophilicity
LogPo/w(iLOGP): 1.25
LogPo/w(XLOGP3): 1.59
LogPo/w(WLOGP): 2.62

LogPo/w(MLOGP):1.41
LogPo/w(SILICOS-IT): 1.53
Consensus LogPo/w:1.68

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005850
Class: Soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.270000
Solubility(mol/l): 0.005790
Class: Soluble

SilicosIT
LogS: -2.77
Solubility(mg/ml): 0.376000
Solubility(mol/l): 0.001720
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.59
13682412

c1ccc2c(c1)[nH]c(c2)c1nn2c(s1)nnc2
Physiochemical Properties
Formula: C11H7N5S
Mol.Weight: 241.27
Heavy atoms: 17
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 65.95
TPSA: 87.11


Lipophilicity
LogPo/w(iLOGP): 1.74
LogPo/w(XLOGP3): 2.08
LogPo/w(WLOGP): 2.33

LogPo/w(MLOGP):1.48
LogPo/w(SILICOS-IT): 2.62
Consensus LogPo/w:2.05

Water solubility
ESOL
LogS: -3.32
Solubility(mg/ml): 0.115000
Solubility(mol/l): 0.000478
Class: Soluble

Ali
LogS: -3.54
Solubility(mg/ml): 0.069800
Solubility(mol/l): 0.000289
Class: Soluble

SilicosIT
LogS: -4.02
Solubility(mg/ml): 0.023000
Solubility(mol/l): 0.000096
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.29
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.86
49319213

O=C(c1cnn[nH]1)N[C@@H]1CCc2c1cccc2F
Physiochemical Properties
Formula: C12H11FN4O
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 2
MR: 61.48
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.57
LogPo/w(XLOGP3): 1.30
LogPo/w(WLOGP): 1.46

LogPo/w(MLOGP):1.59
LogPo/w(SILICOS-IT): 2.19
Consensus LogPo/w:1.62

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.894000
Solubility(mol/l): 0.003630
Class: Soluble

Ali
LogS: -2.38
Solubility(mg/ml): 1.020000
Solubility(mol/l): 0.004130
Class: Soluble

SilicosIT
LogS: -4.26
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000054
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.88
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.67
63201776

Fc1ccc(c(c1)NC(=O)c1c[nH]c(=O)cn1)N
Physiochemical Properties
Formula: C11H9FN4O2
Mol.Weight: 248.21
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 63.43
TPSA: 100.87


Lipophilicity
LogPo/w(iLOGP): 0.62
LogPo/w(XLOGP3): -0.25
LogPo/w(WLOGP): 0.98

LogPo/w(MLOGP):0.11
LogPo/w(SILICOS-IT): 1.35
Consensus LogPo/w:0.56

Water solubility
ESOL
LogS: -1.52
Solubility(mg/ml): 7.550000
Solubility(mol/l): 0.030400
Class: Very soluble

Ali
LogS: -1.41
Solubility(mg/ml): 9.660000
Solubility(mol/l): 0.038900
Class: Very soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.024700
Solubility(mol/l): 0.000099
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.99
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.20
2642309

N#Cc1ccsc1NC(=O)c1ccco1
Physiochemical Properties
Formula: C10H6N2O2S
Mol.Weight: 218.23
Heavy atoms: 15
Aromatic heavy atoms:10
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 55.51
TPSA: 94.27


Lipophilicity
LogPo/w(iLOGP): 1.73
LogPo/w(XLOGP3): 2.44
LogPo/w(WLOGP): 2.27

LogPo/w(MLOGP):0.04
LogPo/w(SILICOS-IT): 2.64
Consensus LogPo/w:1.83

Water solubility
ESOL
LogS: -3.03
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000943
Class: Soluble

Ali
LogS: -4.06
Solubility(mg/ml): 0.018900
Solubility(mol/l): 0.000087
Class: Moderately soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.070500
Solubility(mol/l): 0.000323
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: No
Log Kp: -5.90
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.63
19931049

N[C@H](c1nc2c(n1C)cccc2)c1cnccn1
Physiochemical Properties
Formula: C13H13N5
Mol.Weight: 239.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.15
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 1
MR: 68.75
TPSA: 69.62


Lipophilicity
LogPo/w(iLOGP): 1.56
LogPo/w(XLOGP3): -0.08
LogPo/w(WLOGP): 1.09

LogPo/w(MLOGP):-0.02
LogPo/w(SILICOS-IT): 1.21
Consensus LogPo/w:0.75

Water solubility
ESOL
LogS: -1.76
Solubility(mg/ml): 4.180000
Solubility(mol/l): 0.017500
Class: Very soluble

Ali
LogS: -0.93
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.117000
Class: Very soluble

SilicosIT
LogS: -3.94
Solubility(mg/ml): 0.027400
Solubility(mol/l): 0.000115
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -7.82
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.75
72271197

O=C(c1n[nH]c(c1)C1CC1)NCc1nccs1
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 64.21
TPSA: 98.91


Lipophilicity
LogPo/w(iLOGP): 1.85
LogPo/w(XLOGP3): 0.96
LogPo/w(WLOGP): 1.46

LogPo/w(MLOGP):0.13
LogPo/w(SILICOS-IT): 3.04
Consensus LogPo/w:1.49

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 2.020000
Solubility(mol/l): 0.008140
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.589000
Solubility(mol/l): 0.002370
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.054400
Solubility(mol/l): 0.000219
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.47
33426517

CS(=O)(=O)N1CCC[C@]2(C1)CCC[NH2+]C2
Physiochemical Properties
Formula: C10H21N2O2S
Mol.Weight: 233.35
Heavy atoms: 15
Aromatic heavy atoms:0
Fraction Csp3: 1.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 69.15
TPSA: 62.37


Lipophilicity
LogPo/w(iLOGP): 2.01
LogPo/w(XLOGP3): 0.17
LogPo/w(WLOGP): -0.30

LogPo/w(MLOGP):-3.33
LogPo/w(SILICOS-IT): 0.48
Consensus LogPo/w:-0.19

Water solubility
ESOL
LogS: -1.33
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.047000
Class: Very soluble

Ali
LogS: -1.04
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.091800
Class: Very soluble

SilicosIT
LogS: -2.07
Solubility(mg/ml): 1.970000
Solubility(mol/l): 0.008430
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.60
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.43
35165147

COC(=O)CNC(=O)c1cn2c(n1)cccc2C
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.05
TPSA: 72.70


Lipophilicity
LogPo/w(iLOGP): 2.54
LogPo/w(XLOGP3): 1.69
LogPo/w(WLOGP): 0.55

LogPo/w(MLOGP):0.19
LogPo/w(SILICOS-IT): 0.71
Consensus LogPo/w:1.14

Water solubility
ESOL
LogS: -2.48
Solubility(mg/ml): 0.823000
Solubility(mol/l): 0.003330
Class: Soluble

Ali
LogS: -2.83
Solubility(mg/ml): 0.364000
Solubility(mol/l): 0.001470
Class: Soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.271000
Solubility(mol/l): 0.001100
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.61
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.16
83371334

Nc1[nH+]cccc1CNc1ccc2c(c1)OCO2
Physiochemical Properties
Formula: C13H14N3O2
Mol.Weight: 244.27
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 3
MR: 69.39
TPSA: 70.65


Lipophilicity
LogPo/w(iLOGP): 2.05
LogPo/w(XLOGP3): 1.80
LogPo/w(WLOGP): 1.09

LogPo/w(MLOGP):1.08
LogPo/w(SILICOS-IT): 1.71
Consensus LogPo/w:1.55

Water solubility
ESOL
LogS: -2.78
Solubility(mg/ml): 0.402000
Solubility(mol/l): 0.001650
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.306000
Solubility(mol/l): 0.001250
Class: Soluble

SilicosIT
LogS: -4.40
Solubility(mg/ml): 0.009750
Solubility(mol/l): 0.000040
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -6.51
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 1
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.42
96894153

COc1cccc2c1nc(cc2)C[C@@H]1CCC[NH2+]1
Physiochemical Properties
Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.40
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 77.99
TPSA: 38.73


Lipophilicity
LogPo/w(iLOGP): 2.68
LogPo/w(XLOGP3): 2.58
LogPo/w(WLOGP): 1.13

LogPo/w(MLOGP):-1.71
LogPo/w(SILICOS-IT): 3.31
Consensus LogPo/w:1.60

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.158000
Solubility(mol/l): 0.000650
Class: Soluble

Ali
LogS: -3.04
Solubility(mg/ml): 0.221000
Solubility(mol/l): 0.000908
Class: Soluble

SilicosIT
LogS: -5.17
Solubility(mg/ml): 0.001650
Solubility(mol/l): 0.000007
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.95
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.61
32544540

COc1ccc2c(c1)ncnc2N(CC(=O)[O-])C
Physiochemical Properties
Formula: C12H12N3O3
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 0
MR: 64.87
TPSA: 78.38


Lipophilicity
LogPo/w(iLOGP): 1.58
LogPo/w(XLOGP3): 1.56
LogPo/w(WLOGP): -0.18

LogPo/w(MLOGP):0.77
LogPo/w(SILICOS-IT): 0.77
Consensus LogPo/w:0.90

Water solubility
ESOL
LogS: -2.50
Solubility(mg/ml): 0.785000
Solubility(mol/l): 0.003190
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.376000
Solubility(mol/l): 0.001530
Class: Soluble

SilicosIT
LogS: -2.96
Solubility(mg/ml): 0.268000
Solubility(mol/l): 0.001090
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.69
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.95
71257662

Fc1cnc2c(c1)[nH]c(n2)[C@@H]1COC(O1)(C)C
Physiochemical Properties
Formula: C11H12FN3O2
Mol.Weight: 237.23
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.45
Rotatable bonds: 1
H-bond acceptors: 5
H-bond donors: 1
MR: 58.13
TPSA: 60.03


Lipophilicity
LogPo/w(iLOGP): 1.65
LogPo/w(XLOGP3): 0.91
LogPo/w(WLOGP): 2.02

LogPo/w(MLOGP):0.89
LogPo/w(SILICOS-IT): 2.59
Consensus LogPo/w:1.61

Water solubility
ESOL
LogS: -2.21
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.006170
Class: Soluble

Ali
LogS: -1.76
Solubility(mg/ml): 4.160000
Solubility(mol/l): 0.017500
Class: Very soluble

SilicosIT
LogS: -3.67
Solubility(mg/ml): 0.051000
Solubility(mol/l): 0.000215
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.10
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.22
77936348

O=C(c1cc2c([nH]1)scn2)Nc1ccccc1
Physiochemical Properties
Formula: C12H9N3OS
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 68.18
TPSA: 86.02


Lipophilicity
LogPo/w(iLOGP): 1.93
LogPo/w(XLOGP3): 2.67
LogPo/w(WLOGP): 2.69

LogPo/w(MLOGP):1.04
LogPo/w(SILICOS-IT): 3.28
Consensus LogPo/w:2.32

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.088000
Solubility(mol/l): 0.000362
Class: Soluble

Ali
LogS: -4.13
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000074
Class: Moderately soluble

SilicosIT
LogS: -4.70
Solubility(mg/ml): 0.004810
Solubility(mol/l): 0.000020
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.89
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.36
17354630

Nc1ncc2c(n1)nc([nH]2)[C@H](c1ccccc1)O
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 66.70
TPSA: 100.71


Lipophilicity
LogPo/w(iLOGP): 0.96
LogPo/w(XLOGP3): 0.60
LogPo/w(WLOGP): 0.70

LogPo/w(MLOGP):-0.02
LogPo/w(SILICOS-IT): 1.28
Consensus LogPo/w:0.70

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.530000
Solubility(mol/l): 0.006330
Class: Soluble

Ali
LogS: -2.29
Solubility(mg/ml): 1.240000
Solubility(mol/l): 0.005140
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.037900
Solubility(mol/l): 0.000157
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -7.35
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.69
69569609

CCNC(=O)NCC1(CC1)c1ccccc1OC
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.50
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 2
MR: 70.70
TPSA: 50.36


Lipophilicity
LogPo/w(iLOGP): 2.31
LogPo/w(XLOGP3): 1.95
LogPo/w(WLOGP): 1.98

LogPo/w(MLOGP):1.94
LogPo/w(SILICOS-IT): 2.39
Consensus LogPo/w:2.12

Water solubility
ESOL
LogS: -2.39
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004050
Class: Soluble

Ali
LogS: -2.63
Solubility(mg/ml): 0.579000
Solubility(mol/l): 0.002330
Class: Soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.006270
Solubility(mol/l): 0.000025
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.43
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.97
13667547

N#Cc1ccsc1NC(=O)c1ccn(n1)C
Physiochemical Properties
Formula: C10H8N4OS
Mol.Weight: 232.26
Heavy atoms: 16
Aromatic heavy atoms:10
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 60.30
TPSA: 98.95


Lipophilicity
LogPo/w(iLOGP): 1.88
LogPo/w(XLOGP3): 1.69
LogPo/w(WLOGP): 1.41

LogPo/w(MLOGP):0.03
LogPo/w(SILICOS-IT): 1.69
Consensus LogPo/w:1.34

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.571000
Solubility(mol/l): 0.002460
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.096200
Solubility(mol/l): 0.000414
Class: Soluble

SilicosIT
LogS: -2.68
Solubility(mg/ml): 0.488000
Solubility(mol/l): 0.002100
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.52
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.44
43519314

N#C[C@@H]([S@@](=O)c1nc2c([nH]1)cc(cc2)N)C
Physiochemical Properties
Formula: C10H10N4OS
Mol.Weight: 234.28
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.20
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 62.27
TPSA: 114.77


Lipophilicity
LogPo/w(iLOGP): 0.49
LogPo/w(XLOGP3): 0.55
LogPo/w(WLOGP): 2.04

LogPo/w(MLOGP):-0.25
LogPo/w(SILICOS-IT): 0.50
Consensus LogPo/w:0.67

Water solubility
ESOL
LogS: -1.92
Solubility(mg/ml): 2.800000
Solubility(mol/l): 0.011900
Class: Very soluble

Ali
LogS: -2.53
Solubility(mg/ml): 0.688000
Solubility(mol/l): 0.002940
Class: Soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.187000
Solubility(mol/l): 0.000796
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -7.34
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 3.06
83282261

[O-]C(=O)[C@H]1CCCC[C@@]21CCC[NH2+]C2
Physiochemical Properties
Formula: C11H19NO2
Mol.Weight: 197.27
Heavy atoms: 14
Aromatic heavy atoms:0
Fraction Csp3: 0.91
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 1
MR: 58.01
TPSA: 56.74


Lipophilicity
LogPo/w(iLOGP): 1.90
LogPo/w(XLOGP3): -0.78
LogPo/w(WLOGP): -1.11

LogPo/w(MLOGP):-2.08
LogPo/w(SILICOS-IT): 1.68
Consensus LogPo/w:-0.08

Water solubility
ESOL
LogS: -0.51
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.312000
Class: Very soluble

Ali
LogS: 0.07
Solubility(mg/ml): 9.999999
Solubility(mol/l): 1.170000
Class: Highly soluble

SilicosIT
LogS: -1.84
Solubility(mg/ml): 2.830000
Solubility(mol/l): 0.014300
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -8.06
Druglikeness
Lipinski: 0
Ghose: 1
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.93
74330276

Nc1cnc2c(c1)[nH]c(n2)COc1ccccc1
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 69.27
TPSA: 76.82


Lipophilicity
LogPo/w(iLOGP): 1.12
LogPo/w(XLOGP3): 1.57
LogPo/w(WLOGP): 1.98

LogPo/w(MLOGP):0.92
LogPo/w(SILICOS-IT): 2.14
Consensus LogPo/w:1.55

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.440000
Solubility(mol/l): 0.001830
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.386000
Solubility(mol/l): 0.001610
Class: Soluble

SilicosIT
LogS: -4.85
Solubility(mg/ml): 0.003400
Solubility(mol/l): 0.000014
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -6.65
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
95442571

N#Cc1ccc2c(c1)nc([nH]2)c1ccc(cn1)C
Physiochemical Properties
Formula: C14H10N4
Mol.Weight: 234.26
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.07
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 1
MR: 69.01
TPSA: 65.36


Lipophilicity
LogPo/w(iLOGP): 2.17
LogPo/w(XLOGP3): 2.20
LogPo/w(WLOGP): 2.80

LogPo/w(MLOGP):1.27
LogPo/w(SILICOS-IT): 3.47
Consensus LogPo/w:2.38

Water solubility
ESOL
LogS: -3.23
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000590
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.146000
Solubility(mol/l): 0.000621
Class: Soluble

SilicosIT
LogS: -5.54
Solubility(mg/ml): 0.000682
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -6.17
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.15
96231931

O=C(c1n[nH]c2c1CCCCC2)Nc1nc[nH]n1
Physiochemical Properties
Formula: C11H14N6O
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.45
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 3
MR: 64.98
TPSA: 99.35


Lipophilicity
LogPo/w(iLOGP): 0.18
LogPo/w(XLOGP3): 1.55
LogPo/w(WLOGP): 0.86

LogPo/w(MLOGP):0.82
LogPo/w(SILICOS-IT): 1.68
Consensus LogPo/w:1.02

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.684000
Solubility(mol/l): 0.002780
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.140000
Solubility(mol/l): 0.000568
Class: Soluble

SilicosIT
LogS: -3.61
Solubility(mg/ml): 0.060200
Solubility(mol/l): 0.000244
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.70
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.71
63215929

Clc1ccc2c(c1)nc([nH]2)c1nccnc1N
Physiochemical Properties
Formula: C11H8ClN5
Mol.Weight: 245.67
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 3
H-bond donors: 2
MR: 66.53
TPSA: 80.48


Lipophilicity
LogPo/w(iLOGP): 1.74
LogPo/w(XLOGP3): 1.33
LogPo/w(WLOGP): 2.26

LogPo/w(MLOGP):0.92
LogPo/w(SILICOS-IT): 2.37
Consensus LogPo/w:1.73

Water solubility
ESOL
LogS: -2.79
Solubility(mg/ml): 0.400000
Solubility(mol/l): 0.001630
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.587000
Solubility(mol/l): 0.002390
Class: Soluble

SilicosIT
LogS: -4.95
Solubility(mg/ml): 0.002780
Solubility(mol/l): 0.000011
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -6.85
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.26
54438204

Nc1nc(COc2ccccc2)nc2c1CCC2
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 70.04
TPSA: 61.03


Lipophilicity
LogPo/w(iLOGP): 2.41
LogPo/w(XLOGP3): 2.04
LogPo/w(WLOGP): 1.98

LogPo/w(MLOGP):1.64
LogPo/w(SILICOS-IT): 2.72
Consensus LogPo/w:2.16

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.292000
Solubility(mol/l): 0.001210
Class: Soluble

Ali
LogS: -2.95
Solubility(mg/ml): 0.271000
Solubility(mol/l): 0.001120
Class: Soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.003900
Solubility(mol/l): 0.000016
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -6.32
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.58
40835016

COC(CNC(=O)c1cc2c([nH]1)cccc2)OC
Physiochemical Properties
Formula: C13H16N2O3
Mol.Weight: 248.28
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 67.89
TPSA: 63.35


Lipophilicity
LogPo/w(iLOGP): 1.54
LogPo/w(XLOGP3): 1.93
LogPo/w(WLOGP): 1.52

LogPo/w(MLOGP):0.54
LogPo/w(SILICOS-IT): 2.02
Consensus LogPo/w:1.51

Water solubility
ESOL
LogS: -2.57
Solubility(mg/ml): 0.669000
Solubility(mol/l): 0.002700
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.324000
Solubility(mol/l): 0.001310
Class: Soluble

SilicosIT
LogS: -4.00
Solubility(mg/ml): 0.024900
Solubility(mol/l): 0.000100
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.44
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 1.93
4999788

FC(c1ccccc1CNc1ncn[nH]1)(F)F
Physiochemical Properties
Formula: C10H9F3N4
Mol.Weight: 242.20
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 2
MR: 55.18
TPSA: 53.60


Lipophilicity
LogPo/w(iLOGP): 1.30
LogPo/w(XLOGP3): 2.68
LogPo/w(WLOGP): 3.25

LogPo/w(MLOGP):2.22
LogPo/w(SILICOS-IT): 2.55
Consensus LogPo/w:2.40

Water solubility
ESOL
LogS: -3.24
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000569
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.084400
Solubility(mol/l): 0.000348
Class: Soluble

SilicosIT
LogS: -4.73
Solubility(mg/ml): 0.004520
Solubility(mol/l): 0.000019
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -5.87
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 1.88