ADME PROPERTIES of virtually screened ligands of TLR-2/TLR-6
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ZINC ID RADAR PROPERTIES
49346762

O=C(c1n[nH]c(=O)[nH]1)NCC#Cc1ccccc1
Physiochemical Properties
Formula: C12H10N4O2
Mol.Weight: 242.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 3
MR: 64.47
TPSA: 90.64


Lipophilicity
LogPo/w(iLOGP): 1.41
LogPo/w(XLOGP3): 0.79
LogPo/w(WLOGP): -0.04

LogPo/w(MLOGP):0.62
LogPo/w(SILICOS-IT): 1.93
Consensus LogPo/w:0.94

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 1.950000
Solubility(mol/l): 0.008060
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005320
Class: Soluble

SilicosIT
LogS: -3.78
Solubility(mg/ml): 0.040000
Solubility(mol/l): 0.000165
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: -7.22
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: 2.59
48722501

O=C(c1n[nH]c(=O)[nH]1)NCCCc1ccccc1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 66.31
TPSA: 90.64


Lipophilicity
LogPo/w(iLOGP): 1.53
LogPo/w(XLOGP3): 1.22
LogPo/w(WLOGP): 0.46

LogPo/w(MLOGP):0.70
LogPo/w(SILICOS-IT): 2.26
Consensus LogPo/w:1.23

Water solubility
ESOL
LogS: -2.19
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006430
Class: Soluble

Ali
LogS: -2.72
Solubility(mg/ml): 0.469000
Solubility(mol/l): 0.001900
Class: Soluble

SilicosIT
LogS: -4.51
Solubility(mg/ml): 0.007650
Solubility(mol/l): 0.000031
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: -6.94
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: 2.02
22318692

CCCNC(=O)c1noc(c1)c1cccc(c1)C
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 69.52
TPSA: 55.13


Lipophilicity
LogPo/w(iLOGP): 3.06
LogPo/w(XLOGP3): 2.90
LogPo/w(WLOGP): 2.79

LogPo/w(MLOGP):1.74
LogPo/w(SILICOS-IT): 3.15
Consensus LogPo/w:2.73

Water solubility
ESOL
LogS: -3.30
Solubility(mg/ml): 0.121000
Solubility(mol/l): 0.000497
Class: Soluble

Ali
LogS: -3.72
Solubility(mg/ml): 0.046700
Solubility(mol/l): 0.000191
Class: Soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001100
Solubility(mol/l): 0.000005
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: -5.73
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: 2.85
35204177

OC[C@@H](NC(=O)c1cc([nH]n1)c1ccccc1)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: 3
MR: 67.80
TPSA: 78.01


Lipophilicity
LogPo/w(iLOGP): 1.80
LogPo/w(XLOGP3): 1.24
LogPo/w(WLOGP): 1.19

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 2.00
Consensus LogPo/w:1.37

Water solubility
ESOL
LogS: -2.26
Solubility(mg/ml): 1.340000
Solubility(mol/l): 0.005440
Class: Soluble

Ali
LogS: -2.48
Solubility(mg/ml): 0.819000
Solubility(mol/l): 0.003340
Class: Soluble

SilicosIT
LogS: -4.02
Solubility(mg/ml): 0.023200
Solubility(mol/l): 0.000095
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: -6.92
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
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
49002857

O=C(c1n[nH]c(=O)[nH]1)NCCNc1ncccn1
Physiochemical Properties
Formula: C9H11N7O2
Mol.Weight: 249.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.22
Rotatable bonds: 6
H-bond acceptors: 5
H-bond donors: 4
MR: 61.43
TPSA: 128.45


Lipophilicity
LogPo/w(iLOGP): 0.45
LogPo/w(XLOGP3): -0.80
LogPo/w(WLOGP): -1.46

LogPo/w(MLOGP):-1.46
LogPo/w(SILICOS-IT): 0.13
Consensus LogPo/w:-0.63

Water solubility
ESOL
LogS: -0.94
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.115000
Class: Very soluble

Ali
LogS: -1.42
Solubility(mg/ml): 9.510000
Solubility(mol/l): 0.038200
Class: Very soluble

SilicosIT
LogS: -3.41
Solubility(mg/ml): 0.097000
Solubility(mol/l): 0.000389
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: -8.39
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: 2.28
65609429

O=C(c1c[nH]nn1)NCc1cc2c([nH]1)cccc2
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 3
MR: 65.72
TPSA: 86.46


Lipophilicity
LogPo/w(iLOGP): 0.87
LogPo/w(XLOGP3): 0.94
LogPo/w(WLOGP): 1.06

LogPo/w(MLOGP):0.48
LogPo/w(SILICOS-IT): 1.98
Consensus LogPo/w:1.07

Water solubility
ESOL
LogS: -2.24
Solubility(mg/ml): 1.390000
Solubility(mol/l): 0.005760
Class: Soluble

Ali
LogS: -2.34
Solubility(mg/ml): 1.100000
Solubility(mol/l): 0.004550
Class: Soluble

SilicosIT
LogS: -4.68
Solubility(mg/ml): 0.005060
Solubility(mol/l): 0.000021
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: -7.10
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: 2.08
92868409

O=C(Nc1ccccc1F)N[C@H](c1n[nH]cn1)C
Physiochemical Properties
Formula: C11H12FN5O
Mol.Weight: 249.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 3
MR: 63.14
TPSA: 82.70


Lipophilicity
LogPo/w(iLOGP): 1.24
LogPo/w(XLOGP3): 1.02
LogPo/w(WLOGP): 1.73

LogPo/w(MLOGP):0.90
LogPo/w(SILICOS-IT): 1.23
Consensus LogPo/w:1.23

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.760000
Solubility(mol/l): 0.007080
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.120000
Solubility(mol/l): 0.004500
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000070
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: -7.10
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: 2.90
325036

C1CC[C@H]([NH2+]1)c1onc(n1)c1ccccc1
Physiochemical Properties
Formula: C12H14N3O
Mol.Weight: 216.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 64.69
TPSA: 55.53


Lipophilicity
LogPo/w(iLOGP): 2.60
LogPo/w(XLOGP3): 1.73
LogPo/w(WLOGP): 0.43

LogPo/w(MLOGP):-2.40
LogPo/w(SILICOS-IT): 2.38
Consensus LogPo/w:0.95

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.487000
Solubility(mol/l): 0.002250
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.664000
Solubility(mol/l): 0.003070
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000048
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: -6.39
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: 3.27
35201333

OCCCNC(=O)c1cc([nH]n1)c1ccccc1
Physiochemical Properties
Formula: C13H15N3O2
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 3
MR: 67.80
TPSA: 78.01


Lipophilicity
LogPo/w(iLOGP): 1.26
LogPo/w(XLOGP3): 1.16
LogPo/w(WLOGP): 1.19

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 2.17
Consensus LogPo/w:1.28

Water solubility
ESOL
LogS: -2.15
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007120
Class: Soluble

Ali
LogS: -2.39
Solubility(mg/ml): 0.992000
Solubility(mol/l): 0.004040
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: No
CYP1A2 inhibitor: No
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: 2.23
48927482

CSc1ccc(cc1)CNC(=O)c1cnn[nH]1
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 65.59
TPSA: 95.97


Lipophilicity
LogPo/w(iLOGP): 1.09
LogPo/w(XLOGP3): 1.29
LogPo/w(WLOGP): 1.30

LogPo/w(MLOGP):1.17
LogPo/w(SILICOS-IT): 1.99
Consensus LogPo/w:1.37

Water solubility
ESOL
LogS: -2.34
Solubility(mg/ml): 1.130000
Solubility(mol/l): 0.004560
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.309000
Solubility(mol/l): 0.001240
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000051
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: -6.90
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: 2.05
43258689

O=C(Nc1scc(n1)C)NCc1cccnc1
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.87
TPSA: 95.15


Lipophilicity
LogPo/w(iLOGP): 2.12
LogPo/w(XLOGP3): 1.12
LogPo/w(WLOGP): 1.83

LogPo/w(MLOGP):0.50
LogPo/w(SILICOS-IT): 2.23
Consensus LogPo/w:1.56

Water solubility
ESOL
LogS: -2.23
Solubility(mg/ml): 1.450000
Solubility(mol/l): 0.005840
Class: Soluble

Ali
LogS: -2.71
Solubility(mg/ml): 0.482000
Solubility(mol/l): 0.001940
Class: Soluble

SilicosIT
LogS: -4.29
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000051
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: -7.02
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: 2.46
325035

C1CC[C@@H]([NH2+]1)c1onc(n1)c1ccccc1
Physiochemical Properties
Formula: C12H14N3O
Mol.Weight: 216.26
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 1
MR: 64.69
TPSA: 55.53


Lipophilicity
LogPo/w(iLOGP): 2.70
LogPo/w(XLOGP3): 1.73
LogPo/w(WLOGP): 0.43

LogPo/w(MLOGP):-2.40
LogPo/w(SILICOS-IT): 2.38
Consensus LogPo/w:0.97

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.487000
Solubility(mol/l): 0.002250
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.664000
Solubility(mol/l): 0.003070
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.010400
Solubility(mol/l): 0.000048
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: -6.39
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: 3.27
5605018

O=C(c1n[nH]cn1)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): 1.28
LogPo/w(XLOGP3): 2.40
LogPo/w(WLOGP): 2.02

LogPo/w(MLOGP):1.12
LogPo/w(SILICOS-IT): 2.08
Consensus LogPo/w:1.78

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000565
Class: Soluble

Ali
LogS: -3.53
Solubility(mg/ml): 0.071000
Solubility(mol/l): 0.000298
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: -6.05
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: 1.91
18029019

O=C(Nc1[n-]ncn1)COc1cccc(c1)C
Physiochemical Properties
Formula: C11H11N4O2
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.64
TPSA: 77.00


Lipophilicity
LogPo/w(iLOGP): 0.09
LogPo/w(XLOGP3): 1.56
LogPo/w(WLOGP): 0.57

LogPo/w(MLOGP):0.76
LogPo/w(SILICOS-IT): 1.43
Consensus LogPo/w:0.88

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.909000
Solubility(mol/l): 0.003930
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.378000
Solubility(mol/l): 0.001630
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.027800
Solubility(mol/l): 0.000120
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: -6.60
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: 2.03
4997845

n1cnc([nH]1)NCc1cccc2c1cccc2
Physiochemical Properties
Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.68
TPSA: 53.60


Lipophilicity
LogPo/w(iLOGP): 1.36
LogPo/w(XLOGP3): 3.05
LogPo/w(WLOGP): 2.23

LogPo/w(MLOGP):2.17
LogPo/w(SILICOS-IT): 2.56
Consensus LogPo/w:2.27

Water solubility
ESOL
LogS: -3.61
Solubility(mg/ml): 0.055400
Solubility(mol/l): 0.000247
Class: Soluble

Ali
LogS: -3.84
Solubility(mg/ml): 0.032300
Solubility(mol/l): 0.000144
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000679
Solubility(mol/l): 0.000003
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: -5.50
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
74629567

CC[C@H](NC(=O)c1n[nH]c(c1)c1cccnc1)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 69.24
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.97
LogPo/w(XLOGP3): 1.74
LogPo/w(WLOGP): 2.00

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 2.44
Consensus LogPo/w:1.76

Water solubility
ESOL
LogS: -2.57
Solubility(mg/ml): 0.653000
Solubility(mol/l): 0.002670
Class: Soluble

Ali
LogS: -2.84
Solubility(mg/ml): 0.352000
Solubility(mol/l): 0.001440
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.005940
Solubility(mol/l): 0.000024
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: -6.55
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: 2.87
3615690

Cc1ccc(cc1Cl)NC(=[NH2+])c1ccccc1
Physiochemical Properties
Formula: C14H14ClN2
Mol.Weight: 245.73
Heavy atoms: 17
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 74.47
TPSA: 37.62


Lipophilicity
LogPo/w(iLOGP): 2.57
LogPo/w(XLOGP3): 4.44
LogPo/w(WLOGP): 2.08

LogPo/w(MLOGP):4.21
LogPo/w(SILICOS-IT): 3.85
Consensus LogPo/w:3.43

Water solubility
ESOL
LogS: -4.49
Solubility(mg/ml): 0.008040
Solubility(mol/l): 0.000033
Class: Moderately soluble

Ali
LogS: -4.95
Solubility(mg/ml): 0.002770
Solubility(mol/l): 0.000011
Class: Moderately soluble

SilicosIT
LogS: -6.07
Solubility(mg/ml): 0.000210
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -4.65
Druglikeness
Lipinski: 1
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 2
Synthetic Accessibility: 1.80
51814444

CC[C@H](c1ccccc1)NCC#Cc1ccccc1
Physiochemical Properties
Formula: C18H19N
Mol.Weight: 249.35
Heavy atoms: 19
Aromatic heavy atoms:12
Fraction Csp3: 0.22
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 80.89
TPSA: 12.03


Lipophilicity
LogPo/w(iLOGP): 3.42
LogPo/w(XLOGP3): 4.11
LogPo/w(WLOGP): 3.53

LogPo/w(MLOGP):4.25
LogPo/w(SILICOS-IT): 4.43
Consensus LogPo/w:3.95

Water solubility
ESOL
LogS: -4.18
Solubility(mg/ml): 0.016500
Solubility(mol/l): 0.000066
Class: Moderately soluble

Ali
LogS: -4.07
Solubility(mg/ml): 0.021300
Solubility(mol/l): 0.000085
Class: Moderately soluble

SilicosIT
LogS: -6.30
Solubility(mg/ml): 0.000125
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -4.90
Druglikeness
Lipinski: 1
Ghose: 0
Veber: 0
Egan: 0
Muegge: 1
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 1
Leadlikeness: 2
Synthetic Accessibility: 2.92
8728760

O=C(c1ccc2c(n1)cccc2)Nc1ccncc1
Physiochemical Properties
Formula: C15H11N3O
Mol.Weight: 249.27
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 73.75
TPSA: 54.88


Lipophilicity
LogPo/w(iLOGP): 1.80
LogPo/w(XLOGP3): 2.29
LogPo/w(WLOGP): 2.69

LogPo/w(MLOGP):1.49
LogPo/w(SILICOS-IT): 2.55
Consensus LogPo/w:2.16

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.139000
Solubility(mol/l): 0.000558
Class: Soluble

Ali
LogS: -3.08
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000832
Class: Soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000351
Solubility(mol/l): 0.000001
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: -6.19
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
69831472

c1ccc([nH+]c1)NCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C16H15N2
Mol.Weight: 235.30
Heavy atoms: 18
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 2
MR: 76.43
TPSA: 26.17


Lipophilicity
LogPo/w(iLOGP): 2.53
LogPo/w(XLOGP3): 3.91
LogPo/w(WLOGP): 2.92

LogPo/w(MLOGP):3.00
LogPo/w(SILICOS-IT): 3.59
Consensus LogPo/w:3.19

Water solubility
ESOL
LogS: -4.22
Solubility(mg/ml): 0.014100
Solubility(mol/l): 0.000060
Class: Moderately soluble

Ali
LogS: -4.16
Solubility(mg/ml): 0.016300
Solubility(mol/l): 0.000070
Class: Moderately soluble

SilicosIT
LogS: -6.68
Solubility(mg/ml): 0.000049
Solubility(mol/l): 0.000000
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -4.96
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: 1.75
49835415

CC(CC(=O)NCC(=O)c1ccc(cc1C)C)C
Physiochemical Properties
Formula: C15H21NO2
Mol.Weight: 247.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.47
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 73.61
TPSA: 46.17


Lipophilicity
LogPo/w(iLOGP): 2.98
LogPo/w(XLOGP3): 2.94
LogPo/w(WLOGP): 2.65

LogPo/w(MLOGP):2.28
LogPo/w(SILICOS-IT): 3.64
Consensus LogPo/w:2.90

Water solubility
ESOL
LogS: -3.08
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000839
Class: Soluble

Ali
LogS: -3.57
Solubility(mg/ml): 0.066300
Solubility(mol/l): 0.000268
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004310
Solubility(mol/l): 0.000017
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: -5.72
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
49283366

O=C(NC1CC1)NCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 72.22
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.26
LogPo/w(XLOGP3): 2.67
LogPo/w(WLOGP): 2.59

LogPo/w(MLOGP):2.57
LogPo/w(SILICOS-IT): 2.60
Consensus LogPo/w:2.54

Water solubility
ESOL
LogS: -3.09
Solubility(mg/ml): 0.194000
Solubility(mol/l): 0.000807
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000652
Class: Soluble

SilicosIT
LogS: -5.14
Solubility(mg/ml): 0.001760
Solubility(mol/l): 0.000007
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
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: 1.58
49121579

N#Cc1cccc(c1)N(C(=O)c1onc(c1)C)C
Physiochemical Properties
Formula: C13H11N3O2
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 65.30
TPSA: 70.13


Lipophilicity
LogPo/w(iLOGP): 2.16
LogPo/w(XLOGP3): 1.84
LogPo/w(WLOGP): 2.13

LogPo/w(MLOGP):0.83
LogPo/w(SILICOS-IT): 1.85
Consensus LogPo/w:1.76

Water solubility
ESOL
LogS: -2.75
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001780
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.281000
Solubility(mol/l): 0.001170
Class: Soluble

SilicosIT
LogS: -3.91
Solubility(mg/ml): 0.029800
Solubility(mol/l): 0.000124
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: -6.47
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: 2.36
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
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
60909890

CC(CNC(=O)NCc1cc2c(o1)cccc2)C
Physiochemical Properties
Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 71.41
TPSA: 54.27


Lipophilicity
LogPo/w(iLOGP): 2.78
LogPo/w(XLOGP3): 2.63
LogPo/w(WLOGP): 2.74

LogPo/w(MLOGP):1.78
LogPo/w(SILICOS-IT): 2.41
Consensus LogPo/w:2.46

Water solubility
ESOL
LogS: -3.00
Solubility(mg/ml): 0.247000
Solubility(mol/l): 0.001000
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.093600
Solubility(mol/l): 0.000380
Class: Soluble

SilicosIT
LogS: -4.98
Solubility(mg/ml): 0.002600
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: Yes
CYP3A4: No
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: 2.55
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
5730601

O=C(Nc1[n-]ncn1)COc1ccc(c(c1)C)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: 2.14
11658750

Cc1n[nH]c(n1)SCCOc1ccccc1C
Physiochemical Properties
Formula: C12H15N3OS
Mol.Weight: 249.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 68.86
TPSA: 76.10


Lipophilicity
LogPo/w(iLOGP): 2.06
LogPo/w(XLOGP3): 3.26
LogPo/w(WLOGP): 2.59

LogPo/w(MLOGP):1.96
LogPo/w(SILICOS-IT): 3.25
Consensus LogPo/w:2.62

Water solubility
ESOL
LogS: -3.59
Solubility(mg/ml): 0.064300
Solubility(mol/l): 0.000258
Class: Soluble

Ali
LogS: -4.53
Solubility(mg/ml): 0.007320
Solubility(mol/l): 0.000029
Class: Moderately soluble

SilicosIT
LogS: -4.82
Solubility(mg/ml): 0.003770
Solubility(mol/l): 0.000015
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: -5.51
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: 2.51
45701294

O=C(Nc1ccncc1)NCc1cccc(c1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.19
TPSA: 54.02


Lipophilicity
LogPo/w(iLOGP): 2.46
LogPo/w(XLOGP3): 1.72
LogPo/w(WLOGP): 2.37

LogPo/w(MLOGP):1.70
LogPo/w(SILICOS-IT): 2.11
Consensus LogPo/w:2.07

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002610
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.817000
Solubility(mol/l): 0.003380
Class: Soluble

SilicosIT
LogS: -5.39
Solubility(mg/ml): 0.000978
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: No
Log Kp: -6.55
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: 1.84
48722448

O=C(c1n[nH]c(=O)[nH]1)NCCOc1ccccc1
Physiochemical Properties
Formula: C11H12N4O3
Mol.Weight: 248.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 3
MR: 63.02
TPSA: 99.87


Lipophilicity
LogPo/w(iLOGP): 1.21
LogPo/w(XLOGP3): 0.57
LogPo/w(WLOGP): -0.09

LogPo/w(MLOGP):-0.12
LogPo/w(SILICOS-IT): 1.45
Consensus LogPo/w:0.60

Water solubility
ESOL
LogS: -1.79
Solubility(mg/ml): 3.990000
Solubility(mol/l): 0.016100
Class: Very soluble

Ali
LogS: -2.24
Solubility(mg/ml): 1.430000
Solubility(mol/l): 0.005750
Class: Soluble

SilicosIT
LogS: -3.84
Solubility(mg/ml): 0.035600
Solubility(mol/l): 0.000144
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: -7.41
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: 2.19
54961351

N#Cc1ccnc(c1)n1ncc(c1)c1ccccc1
Physiochemical Properties
Formula: C15H10N4
Mol.Weight: 246.27
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 71.51
TPSA: 54.50


Lipophilicity
LogPo/w(iLOGP): 2.44
LogPo/w(XLOGP3): 2.50
LogPo/w(WLOGP): 2.81

LogPo/w(MLOGP):1.76
LogPo/w(SILICOS-IT): 2.48
Consensus LogPo/w:2.40

Water solubility
ESOL
LogS: -3.47
Solubility(mg/ml): 0.083100
Solubility(mol/l): 0.000337
Class: Soluble

Ali
LogS: -3.29
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000513
Class: Soluble

SilicosIT
LogS: -5.16
Solubility(mg/ml): 0.001690
Solubility(mol/l): 0.000007
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -6.03
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: 2.58
95429563

O=C(c1ccc2c(c1)CCO2)/N=c\1/[nH]cc([nH]1)C
Physiochemical Properties
Formula: C13H13N3O2
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 65.79
TPSA: 70.24


Lipophilicity
LogPo/w(iLOGP): 2.64
LogPo/w(XLOGP3): 1.24
LogPo/w(WLOGP): 1.33

LogPo/w(MLOGP):0.83
LogPo/w(SILICOS-IT): 3.71
Consensus LogPo/w:1.95

Water solubility
ESOL
LogS: -2.45
Solubility(mg/ml): 0.864000
Solubility(mol/l): 0.003550
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.180000
Solubility(mol/l): 0.004860
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008870
Solubility(mol/l): 0.000037
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log Kp: -6.90
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: 2.41
971267

O=C(c1ccc2c(n1)cccc2)Nn1cnnc1
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: 1
MR: 65.28
TPSA: 72.70


Lipophilicity
LogPo/w(iLOGP): 1.55
LogPo/w(XLOGP3): 1.30
LogPo/w(WLOGP): 1.02

LogPo/w(MLOGP):1.12
LogPo/w(SILICOS-IT): 0.50
Consensus LogPo/w:1.10

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.658000
Solubility(mol/l): 0.002750
Class: Soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.895000
Solubility(mol/l): 0.003740
Class: Soluble

SilicosIT
LogS: -3.87
Solubility(mg/ml): 0.032600
Solubility(mol/l): 0.000136
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: -6.84
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
6552470

Cc1ccc(cc1)C(=O)CSc1[nH]nc(n1)C
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.75
TPSA: 83.94


Lipophilicity
LogPo/w(iLOGP): 1.44
LogPo/w(XLOGP3): 3.01
LogPo/w(WLOGP): 2.40

LogPo/w(MLOGP):1.61
LogPo/w(SILICOS-IT): 3.25
Consensus LogPo/w:2.34

Water solubility
ESOL
LogS: -3.48
Solubility(mg/ml): 0.081100
Solubility(mol/l): 0.000328
Class: Soluble

Ali
LogS: -4.44
Solubility(mg/ml): 0.009030
Solubility(mol/l): 0.000037
Class: Moderately soluble

SilicosIT
LogS: -4.62
Solubility(mg/ml): 0.005880
Solubility(mol/l): 0.000024
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: -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: 2.49
77989025

O=C(c1ccc(cc1)N(C)C)Nc1n[nH]c(n1)C
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 2
MR: 69.77
TPSA: 73.91


Lipophilicity
LogPo/w(iLOGP): 1.45
LogPo/w(XLOGP3): 1.68
LogPo/w(WLOGP): 1.24

LogPo/w(MLOGP):1.31
LogPo/w(SILICOS-IT): 1.15
Consensus LogPo/w:1.37

Water solubility
ESOL
LogS: -2.61
Solubility(mg/ml): 0.606000
Solubility(mol/l): 0.002470
Class: Soluble

Ali
LogS: -2.85
Solubility(mg/ml): 0.349000
Solubility(mol/l): 0.001420
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.032000
Solubility(mol/l): 0.000130
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: -6.60
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: 2.05
76965979

O=C(C1CC=CC1)NCc1cc2c([nH]1)cccc2
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.27
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 2
MR: 72.52
TPSA: 44.89


Lipophilicity
LogPo/w(iLOGP): 2.08
LogPo/w(XLOGP3): 2.32
LogPo/w(WLOGP): 2.60

LogPo/w(MLOGP):1.99
LogPo/w(SILICOS-IT): 2.99
Consensus LogPo/w:2.40

Water solubility
ESOL
LogS: -2.90
Solubility(mg/ml): 0.304000
Solubility(mol/l): 0.001270
Class: Soluble

Ali
LogS: -2.90
Solubility(mg/ml): 0.302000
Solubility(mol/l): 0.001260
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.009930
Solubility(mol/l): 0.000041
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.12
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: 2.55
77020344

N#Cc1noc(c1N)C(=O)N(c1ccccc1)C
Physiochemical Properties
Formula: C12H10N4O2
Mol.Weight: 242.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 64.74
TPSA: 96.15


Lipophilicity
LogPo/w(iLOGP): 1.68
LogPo/w(XLOGP3): 1.64
LogPo/w(WLOGP): 1.41

LogPo/w(MLOGP):0.02
LogPo/w(SILICOS-IT): 0.64
Consensus LogPo/w:1.08

Water solubility
ESOL
LogS: -2.63
Solubility(mg/ml): 0.569000
Solubility(mol/l): 0.002350
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000534
Class: Soluble

SilicosIT
LogS: -3.16
Solubility(mg/ml): 0.167000
Solubility(mol/l): 0.000689
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: 2.63
13118700

O=C(c1ccc(cc1)C)CSc1ncn[nH]1
Physiochemical Properties
Formula: C11H11N3OS
Mol.Weight: 233.29
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 62.79
TPSA: 83.94


Lipophilicity
LogPo/w(iLOGP): 1.54
LogPo/w(XLOGP3): 2.61
LogPo/w(WLOGP): 2.09

LogPo/w(MLOGP):1.33
LogPo/w(SILICOS-IT): 2.77
Consensus LogPo/w:2.07

Water solubility
ESOL
LogS: -3.18
Solubility(mg/ml): 0.156000
Solubility(mol/l): 0.000668
Class: Soluble

Ali
LogS: -4.02
Solubility(mg/ml): 0.022200
Solubility(mol/l): 0.000095
Class: Moderately soluble

SilicosIT
LogS: -4.24
Solubility(mg/ml): 0.013500
Solubility(mol/l): 0.000058
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: -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: 2.34
90023443

CCCc1ccccc1NC(=O)CNC(=O)NC
Physiochemical Properties
Formula: C13H19N3O2
Mol.Weight: 249.31
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 8
H-bond acceptors: 2
H-bond donors: 3
MR: 71.14
TPSA: 70.23


Lipophilicity
LogPo/w(iLOGP): 2.15
LogPo/w(XLOGP3): 1.99
LogPo/w(WLOGP): 1.32

LogPo/w(MLOGP):1.56
LogPo/w(SILICOS-IT): 1.37
Consensus LogPo/w:1.68

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.090000
Solubility(mol/l): 0.004380
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.202000
Solubility(mol/l): 0.000811
Class: Soluble

SilicosIT
LogS: -4.44
Solubility(mg/ml): 0.008970
Solubility(mol/l): 0.000036
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: -6.41
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: 2.07
16431312

O=C(c1n[nH]cn1)Nc1ccc2c(c1)OCO2
Physiochemical Properties
Formula: C10H8N4O3
Mol.Weight: 232.20
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 2
MR: 56.66
TPSA: 89.13


Lipophilicity
LogPo/w(iLOGP): 0.91
LogPo/w(XLOGP3): 0.97
LogPo/w(WLOGP): 0.59

LogPo/w(MLOGP):-0.20
LogPo/w(SILICOS-IT): 1.01
Consensus LogPo/w:0.66

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.560000
Solubility(mol/l): 0.006740
Class: Soluble

Ali
LogS: -2.43
Solubility(mg/ml): 0.864000
Solubility(mol/l): 0.003720
Class: Soluble

SilicosIT
LogS: -3.14
Solubility(mg/ml): 0.168000
Solubility(mol/l): 0.000723
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: -7.03
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: 2.28
49121415

N#Cc1cccc(c1)N(C(=O)c1noc(c1)C)C
Physiochemical Properties
Formula: C13H11N3O2
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 0
MR: 65.30
TPSA: 70.13


Lipophilicity
LogPo/w(iLOGP): 2.13
LogPo/w(XLOGP3): 1.84
LogPo/w(WLOGP): 2.13

LogPo/w(MLOGP):0.83
LogPo/w(SILICOS-IT): 1.85
Consensus LogPo/w:1.76

Water solubility
ESOL
LogS: -2.75
Solubility(mg/ml): 0.430000
Solubility(mol/l): 0.001780
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.281000
Solubility(mol/l): 0.001170
Class: Soluble

SilicosIT
LogS: -3.91
Solubility(mg/ml): 0.029800
Solubility(mol/l): 0.000124
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: -6.47
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: 2.51
10815808

O=C(Nc1cc(C)ccc1C)CCn1cncn1
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 69.86
TPSA: 59.81


Lipophilicity
LogPo/w(iLOGP): 2.13
LogPo/w(XLOGP3): 1.47
LogPo/w(WLOGP): 1.73

LogPo/w(MLOGP):1.45
LogPo/w(SILICOS-IT): 1.69
Consensus LogPo/w:1.70

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.966000
Solubility(mol/l): 0.003950
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.140000
Solubility(mol/l): 0.004650
Class: Soluble

SilicosIT
LogS: -4.14
Solubility(mg/ml): 0.017500
Solubility(mol/l): 0.000072
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: -6.75
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: 2.00
34584355

O=C(c1ccccn1)Cc1cccc2c1cccc2
Physiochemical Properties
Formula: C17H13NO
Mol.Weight: 247.29
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 0
MR: 76.42
TPSA: 29.96


Lipophilicity
LogPo/w(iLOGP): 2.50
LogPo/w(XLOGP3): 3.71
LogPo/w(WLOGP): 3.66

LogPo/w(MLOGP):2.50
LogPo/w(SILICOS-IT): 4.27
Consensus LogPo/w:3.33

Water solubility
ESOL
LogS: -4.14
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000073
Class: Moderately soluble

Ali
LogS: -4.03
Solubility(mg/ml): 0.023100
Solubility(mol/l): 0.000093
Class: Moderately soluble

SilicosIT
LogS: -6.58
Solubility(mg/ml): 0.000066
Solubility(mol/l): 0.000000
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
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: 1.98
83365984

Cc1noc(c1)NCc1cccc2c1cccc2
Physiochemical Properties
Formula: C15H14N2O
Mol.Weight: 238.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 72.77
TPSA: 38.06


Lipophilicity
LogPo/w(iLOGP): 2.77
LogPo/w(XLOGP3): 3.83
LogPo/w(WLOGP): 3.41

LogPo/w(MLOGP):2.73
LogPo/w(SILICOS-IT): 3.46
Consensus LogPo/w:3.24

Water solubility
ESOL
LogS: -4.15
Solubility(mg/ml): 0.016900
Solubility(mol/l): 0.000071
Class: Moderately soluble

Ali
LogS: -4.32
Solubility(mg/ml): 0.011300
Solubility(mol/l): 0.000047
Class: Moderately soluble

SilicosIT
LogS: -6.28
Solubility(mg/ml): 0.000124
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.03
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: 2.43
58901108

O=C(c1ccc[nH]1)NCc1cc2c([nH]1)cccc2
Physiochemical Properties
Formula: C14H13N3O
Mol.Weight: 239.27
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 3
MR: 70.13
TPSA: 60.68


Lipophilicity
LogPo/w(iLOGP): 2.08
LogPo/w(XLOGP3): 1.98
LogPo/w(WLOGP): 2.27

LogPo/w(MLOGP):1.04
LogPo/w(SILICOS-IT): 3.06
Consensus LogPo/w:2.09

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.314000
Solubility(mol/l): 0.001310
Class: Soluble

Ali
LogS: -2.88
Solubility(mg/ml): 0.315000
Solubility(mol/l): 0.001320
Class: Soluble

SilicosIT
LogS: -5.42
Solubility(mg/ml): 0.000903
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: -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: 1.67
19847076

N#Cc1ccccc1NC(=O)CCn1cncn1
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.64
TPSA: 83.60


Lipophilicity
LogPo/w(iLOGP): 1.67
LogPo/w(XLOGP3): 1.01
LogPo/w(WLOGP): 0.99

LogPo/w(MLOGP):0.29
LogPo/w(SILICOS-IT): 0.72
Consensus LogPo/w:0.93

Water solubility
ESOL
LogS: -2.09
Solubility(mg/ml): 1.940000
Solubility(mol/l): 0.008050
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004420
Class: Soluble

SilicosIT
LogS: -3.46
Solubility(mg/ml): 0.084200
Solubility(mol/l): 0.000349
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: -7.05
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: 2.03
492757

[NH2+]=C(c1ccc2c(n1)cccc2)Nc1cccnc1
Physiochemical Properties
Formula: C15H13N4
Mol.Weight: 249.29
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 77.59
TPSA: 63.40


Lipophilicity
LogPo/w(iLOGP): 1.49
LogPo/w(XLOGP3): 2.38
LogPo/w(WLOGP): 1.06

LogPo/w(MLOGP):1.89
LogPo/w(SILICOS-IT): 2.68
Consensus LogPo/w:1.90

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.122000
Solubility(mol/l): 0.000490
Class: Soluble

Ali
LogS: -3.35
Solubility(mg/ml): 0.111000
Solubility(mol/l): 0.000444
Class: Soluble

SilicosIT
LogS: -6.00
Solubility(mg/ml): 0.000252
Solubility(mol/l): 0.000001
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: -6.13
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.32
32101676

O=C(NCc1ccco1)CNc1cccc(c1)C
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 70.08
TPSA: 54.27


Lipophilicity
LogPo/w(iLOGP): 1.83
LogPo/w(XLOGP3): 2.21
LogPo/w(WLOGP): 1.97

LogPo/w(MLOGP):0.92
LogPo/w(SILICOS-IT): 2.42
Consensus LogPo/w:1.87

Water solubility
ESOL
LogS: -2.80
Solubility(mg/ml): 0.384000
Solubility(mol/l): 0.001570
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.253000
Solubility(mol/l): 0.001040
Class: Soluble

SilicosIT
LogS: -5.38
Solubility(mg/ml): 0.001010
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: No
Log Kp: -6.22
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: 2.17
58478827

CC[C@H](NC(=O)NCc1cc2c([nH]1)cccc2)C
Physiochemical Properties
Formula: C14H19N3O
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 3
MR: 73.49
TPSA: 56.92


Lipophilicity
LogPo/w(iLOGP): 2.19
LogPo/w(XLOGP3): 2.35
LogPo/w(WLOGP): 2.61

LogPo/w(MLOGP):1.78
LogPo/w(SILICOS-IT): 2.54
Consensus LogPo/w:2.29

Water solubility
ESOL
LogS: -2.82
Solubility(mg/ml): 0.375000
Solubility(mol/l): 0.001530
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.160000
Solubility(mol/l): 0.000653
Class: Soluble

SilicosIT
LogS: -4.97
Solubility(mg/ml): 0.002600
Solubility(mol/l): 0.000011
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
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: 2.50
5729795

COc1ccc(cc1)OCC(=O)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H11N4O3
Mol.Weight: 247.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 1
MR: 62.17
TPSA: 86.23


Lipophilicity
LogPo/w(iLOGP): 0.11
LogPo/w(XLOGP3): 1.17
LogPo/w(WLOGP): 0.27

LogPo/w(MLOGP):0.23
LogPo/w(SILICOS-IT): 0.97
Consensus LogPo/w:0.55

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.006820
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.656000
Solubility(mol/l): 0.002650
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.054200
Solubility(mol/l): 0.000219
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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.18
46885556

O=C(Nc1cccnc1)NCc1cccc(c1)F
Physiochemical Properties
Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.19
TPSA: 54.02


Lipophilicity
LogPo/w(iLOGP): 2.08
LogPo/w(XLOGP3): 1.45
LogPo/w(WLOGP): 2.62

LogPo/w(MLOGP):1.83
LogPo/w(SILICOS-IT): 2.03
Consensus LogPo/w:2.00

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.896000
Solubility(mol/l): 0.003650
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006450
Class: Soluble

SilicosIT
LogS: -5.28
Solubility(mg/ml): 0.001280
Solubility(mol/l): 0.000005
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: -6.77
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
49301164

CCCNC(=O)NCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C15H18N2O
Mol.Weight: 242.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 74.33
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.46
LogPo/w(XLOGP3): 3.01
LogPo/w(WLOGP): 2.90

LogPo/w(MLOGP):2.97
LogPo/w(SILICOS-IT): 2.83
Consensus LogPo/w:2.83

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000557
Class: Soluble

Ali
LogS: -3.54
Solubility(mg/ml): 0.070100
Solubility(mol/l): 0.000289
Class: Soluble

SilicosIT
LogS: -5.73
Solubility(mg/ml): 0.000448
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: No
Log Kp: -5.64
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: 1.61
14611337

Nc1n[nH]/c(=N\S(=O)(=O)c2ccccc2)/[nH]1
Physiochemical Properties
Formula: C8H9N5O2S
Mol.Weight: 239.25
Heavy atoms: 16
Aromatic heavy atoms:11
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 3
MR: 56.58
TPSA: 125.37


Lipophilicity
LogPo/w(iLOGP): -0.07
LogPo/w(XLOGP3): 0.03
LogPo/w(WLOGP): 0.70

LogPo/w(MLOGP):0.52
LogPo/w(SILICOS-IT): 0.46
Consensus LogPo/w:0.33

Water solubility
ESOL
LogS: -1.72
Solubility(mg/ml): 4.570000
Solubility(mol/l): 0.019100
Class: Very soluble

Ali
LogS: -2.22
Solubility(mg/ml): 1.460000
Solubility(mol/l): 0.006090
Class: Soluble

SilicosIT
LogS: -3.00
Solubility(mg/ml): 0.237000
Solubility(mol/l): 0.000989
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: -7.74
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: 2.92
342908

O=C(c1ccc2c(c1)cccc2)Nc1ccncc1
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.96
TPSA: 41.99


Lipophilicity
LogPo/w(iLOGP): 2.08
LogPo/w(XLOGP3): 3.52
LogPo/w(WLOGP): 3.30

LogPo/w(MLOGP):2.32
LogPo/w(SILICOS-IT): 3.10
Consensus LogPo/w:2.86

Water solubility
ESOL
LogS: -4.02
Solubility(mg/ml): 0.023600
Solubility(mol/l): 0.000095
Class: Moderately soluble

Ali
LogS: -4.09
Solubility(mg/ml): 0.020400
Solubility(mol/l): 0.000082
Class: Moderately soluble

SilicosIT
LogS: -6.22
Solubility(mg/ml): 0.000149
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.32
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: 1.38
82272437

O=C(c1cccc2c1ccn2C)Nc1n[nH]cn1
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 2
MR: 67.35
TPSA: 75.60


Lipophilicity
LogPo/w(iLOGP): 0.97
LogPo/w(XLOGP3): 1.23
LogPo/w(WLOGP): 1.36

LogPo/w(MLOGP):0.75
LogPo/w(SILICOS-IT): 1.06
Consensus LogPo/w:1.07

Water solubility
ESOL
LogS: -2.49
Solubility(mg/ml): 0.784000
Solubility(mol/l): 0.003250
Class: Soluble

Ali
LogS: -2.42
Solubility(mg/ml): 0.927000
Solubility(mol/l): 0.003840
Class: Soluble

SilicosIT
LogS: -3.83
Solubility(mg/ml): 0.035300
Solubility(mol/l): 0.000146
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: -6.90
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: 1.98
15535230

CCCC(=O)NCC(=O)Nc1cccc(c1C)C
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 2
MR: 72.92
TPSA: 58.20


Lipophilicity
LogPo/w(iLOGP): 2.50
LogPo/w(XLOGP3): 1.52
LogPo/w(WLOGP): 1.97

LogPo/w(MLOGP):1.84
LogPo/w(SILICOS-IT): 2.65
Consensus LogPo/w:2.10

Water solubility
ESOL
LogS: -2.12
Solubility(mg/ml): 1.880000
Solubility(mol/l): 0.007550
Class: Soluble

Ali
LogS: -2.35
Solubility(mg/ml): 1.110000
Solubility(mol/l): 0.004460
Class: Soluble

SilicosIT
LogS: -4.78
Solubility(mg/ml): 0.004120
Solubility(mol/l): 0.000017
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: -6.74
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: 1.83
32908093

CCc1ccccc1NC(=O)CCn1nncc1
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 69.70
TPSA: 59.81


Lipophilicity
LogPo/w(iLOGP): 2.38
LogPo/w(XLOGP3): 1.23
LogPo/w(WLOGP): 1.68

LogPo/w(MLOGP):1.45
LogPo/w(SILICOS-IT): 1.56
Consensus LogPo/w:1.66

Water solubility
ESOL
LogS: -2.19
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.006520
Class: Soluble

Ali
LogS: -2.08
Solubility(mg/ml): 2.020000
Solubility(mol/l): 0.008250
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.016800
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: -6.92
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: 2.17
91675795

O=C(Oc1ccccc1C)NCc1ccccc1
Physiochemical Properties
Formula: C15H15NO2
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 70.58
TPSA: 38.33


Lipophilicity
LogPo/w(iLOGP): 2.64
LogPo/w(XLOGP3): 2.95
LogPo/w(WLOGP): 3.13

LogPo/w(MLOGP):3.19
LogPo/w(SILICOS-IT): 2.99
Consensus LogPo/w:2.98

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000439
Class: Soluble

Ali
LogS: -3.42
Solubility(mg/ml): 0.092300
Solubility(mol/l): 0.000383
Class: Soluble

SilicosIT
LogS: -5.45
Solubility(mg/ml): 0.000848
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: No
Log Kp: -5.68
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: 1.92
4110170

N#Cc1cnn(c1n1cccc1)c1cccc(c1)C
Physiochemical Properties
Formula: C15H12N4
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 72.57
TPSA: 46.54


Lipophilicity
LogPo/w(iLOGP): 2.65
LogPo/w(XLOGP3): 2.71
LogPo/w(WLOGP): 2.84

LogPo/w(MLOGP):2.07
LogPo/w(SILICOS-IT): 2.00
Consensus LogPo/w:2.45

Water solubility
ESOL
LogS: -3.58
Solubility(mg/ml): 0.065600
Solubility(mol/l): 0.000264
Class: Soluble

Ali
LogS: -3.34
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000456
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.012200
Solubility(mol/l): 0.000049
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
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: 2.33
48448282

O=C(NCc1ccco1)NCc1cccc(c1)F
Physiochemical Properties
Formula: C13H13FN2O2
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 63.93
TPSA: 54.27


Lipophilicity
LogPo/w(iLOGP): 2.29
LogPo/w(XLOGP3): 1.56
LogPo/w(WLOGP): 2.53

LogPo/w(MLOGP):1.60
LogPo/w(SILICOS-IT): 2.33
Consensus LogPo/w:2.06

Water solubility
ESOL
LogS: -2.42
Solubility(mg/ml): 0.948000
Solubility(mol/l): 0.003820
Class: Soluble

Ali
LogS: -2.31
Solubility(mg/ml): 1.220000
Solubility(mol/l): 0.004900
Class: Soluble

SilicosIT
LogS: -5.28
Solubility(mg/ml): 0.001320
Solubility(mol/l): 0.000005
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: -6.71
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: 2.24
18192020

O=C(Nc1nnc[nH]1)COc1c(C)cccc1C
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.64
TPSA: 79.90


Lipophilicity
LogPo/w(iLOGP): 0.13
LogPo/w(XLOGP3): 1.41
LogPo/w(WLOGP): 1.25

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 1.92
Consensus LogPo/w:1.07

Water solubility
ESOL
LogS: -2.38
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004190
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.500000
Solubility(mol/l): 0.002030
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.012200
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: -6.80
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
50707982

Cc1cccc(c1)N(C(=O)c1ccc(nn1)N)C
Physiochemical Properties
Formula: C13H14N4O
Mol.Weight: 242.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 70.52
TPSA: 72.11


Lipophilicity
LogPo/w(iLOGP): 2.03
LogPo/w(XLOGP3): 1.21
LogPo/w(WLOGP): 1.65

LogPo/w(MLOGP):1.55
LogPo/w(SILICOS-IT): 1.19
Consensus LogPo/w:1.53

Water solubility
ESOL
LogS: -2.40
Solubility(mg/ml): 0.965000
Solubility(mol/l): 0.003980
Class: Soluble

Ali
LogS: -2.32
Solubility(mg/ml): 1.160000
Solubility(mol/l): 0.004770
Class: Soluble

SilicosIT
LogS: -3.88
Solubility(mg/ml): 0.032200
Solubility(mol/l): 0.000133
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: -6.92
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
49831616

N#CCCC(=O)Oc1ccc(cc1Cl)Cl
Physiochemical Properties
Formula: C10H7Cl2NO2
Mol.Weight: 244.07
Heavy atoms: 15
Aromatic heavy atoms:6
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 57.32
TPSA: 50.09


Lipophilicity
LogPo/w(iLOGP): 2.16
LogPo/w(XLOGP3): 3.06
LogPo/w(WLOGP): 3.20

LogPo/w(MLOGP):2.70
LogPo/w(SILICOS-IT): 3.22
Consensus LogPo/w:2.87

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000486
Class: Soluble

Ali
LogS: -3.78
Solubility(mg/ml): 0.040700
Solubility(mol/l): 0.000167
Class: Soluble

SilicosIT
LogS: -4.22
Solubility(mg/ml): 0.014700
Solubility(mol/l): 0.000060
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: -5.62
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: 2.04
51040985

COCc1cccc(c1)CNc1[nH+]cccc1C
Physiochemical Properties
Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 74.75
TPSA: 35.40


Lipophilicity
LogPo/w(iLOGP): 2.83
LogPo/w(XLOGP3): 2.68
LogPo/w(WLOGP): 2.07

LogPo/w(MLOGP):2.07
LogPo/w(SILICOS-IT): 3.40
Consensus LogPo/w:2.61

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

Ali
LogS: -3.08
Solubility(mg/ml): 0.204000
Solubility(mol/l): 0.000840
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000290
Solubility(mol/l): 0.000001
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: -5.88
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: 2.18
75912447

N#Cc1cccc(c1)NC(=O)c1nccn1CC
Physiochemical Properties
Formula: C13H12N4O
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.23
TPSA: 70.71


Lipophilicity
LogPo/w(iLOGP): 2.06
LogPo/w(XLOGP3): 1.20
LogPo/w(WLOGP): 1.84

LogPo/w(MLOGP):0.43
LogPo/w(SILICOS-IT): 1.39
Consensus LogPo/w:1.38

Water solubility
ESOL
LogS: -2.27
Solubility(mg/ml): 1.280000
Solubility(mol/l): 0.005320
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.260000
Solubility(mol/l): 0.005230
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.037000
Solubility(mol/l): 0.000154
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: -6.91
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: 1.97
50353615

O=C(C=C(C1CC1)C1CC1)NCc1onc(c1)C
Physiochemical Properties
Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:5
Fraction Csp3: 0.57
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 1
MR: 68.00
TPSA: 55.13


Lipophilicity
LogPo/w(iLOGP): 2.74
LogPo/w(XLOGP3): 2.45
LogPo/w(WLOGP): 2.07

LogPo/w(MLOGP):1.63
LogPo/w(SILICOS-IT): 2.91
Consensus LogPo/w:2.36

Water solubility
ESOL
LogS: -2.72
Solubility(mg/ml): 0.469000
Solubility(mol/l): 0.001900
Class: Soluble

Ali
LogS: -3.25
Solubility(mg/ml): 0.138000
Solubility(mol/l): 0.000561
Class: Soluble

SilicosIT
LogS: -3.33
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000472
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.06
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: 2.95
66093281

C=CCNC(=O)CNc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.13
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 75.01
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.32
LogPo/w(XLOGP3): 3.15
LogPo/w(WLOGP): 2.36

LogPo/w(MLOGP):2.34
LogPo/w(SILICOS-IT): 2.82
Consensus LogPo/w:2.60

Water solubility
ESOL
LogS: -3.33
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000468
Class: Soluble

Ali
LogS: -3.68
Solubility(mg/ml): 0.049800
Solubility(mol/l): 0.000207
Class: Soluble

SilicosIT
LogS: -5.39
Solubility(mg/ml): 0.000986
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: No
Log Kp: -5.53
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: 1.90
64555137

CCc1onc(c1)C(=O)Nc1cccc(c1C)F
Physiochemical Properties
Formula: C13H13FN2O2
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 65.41
TPSA: 55.13


Lipophilicity
LogPo/w(iLOGP): 2.47
LogPo/w(XLOGP3): 2.84
LogPo/w(WLOGP): 3.17

LogPo/w(MLOGP):2.14
LogPo/w(SILICOS-IT): 3.20
Consensus LogPo/w:2.76

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.109000
Solubility(mol/l): 0.000440
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.054800
Solubility(mol/l): 0.000221
Class: Soluble

SilicosIT
LogS: -5.22
Solubility(mg/ml): 0.001500
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: -5.80
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: 2.62
42663689

O=C(Nc1cccc2c1CCCC2)CNC(=O)N
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 3
MR: 69.09
TPSA: 84.22


Lipophilicity
LogPo/w(iLOGP): 1.59
LogPo/w(XLOGP3): 1.25
LogPo/w(WLOGP): 0.98

LogPo/w(MLOGP):1.17
LogPo/w(SILICOS-IT): 1.12
Consensus LogPo/w:1.22

Water solubility
ESOL
LogS: -2.08
Solubility(mg/ml): 2.070000
Solubility(mol/l): 0.008370
Class: Soluble

Ali
LogS: -2.62
Solubility(mg/ml): 0.597000
Solubility(mol/l): 0.002420
Class: Soluble

SilicosIT
LogS: -3.56
Solubility(mg/ml): 0.068300
Solubility(mol/l): 0.000276
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: -6.92
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: 2.22
4411294

CCc1ccc(cc1)C(=O)CSc1ncn[nH]1
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 1
MR: 67.59
TPSA: 83.94


Lipophilicity
LogPo/w(iLOGP): 1.75
LogPo/w(XLOGP3): 3.04
LogPo/w(WLOGP): 2.34

LogPo/w(MLOGP):1.61
LogPo/w(SILICOS-IT): 3.12
Consensus LogPo/w:2.37

Water solubility
ESOL
LogS: -3.44
Solubility(mg/ml): 0.090300
Solubility(mol/l): 0.000365
Class: Soluble

Ali
LogS: -4.47
Solubility(mg/ml): 0.008410
Solubility(mol/l): 0.000034
Class: Moderately soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005640
Solubility(mol/l): 0.000023
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: -5.65
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: 2.44
49315354

O=C(c1csnn1)NCC#Cc1ccccc1
Physiochemical Properties
Formula: C12H9N3OS
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 65.17
TPSA: 83.12


Lipophilicity
LogPo/w(iLOGP): 2.34
LogPo/w(XLOGP3): 1.94
LogPo/w(WLOGP): 1.40

LogPo/w(MLOGP):1.12
LogPo/w(SILICOS-IT): 2.90
Consensus LogPo/w:1.94

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001410
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000490
Class: Soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.028400
Solubility(mol/l): 0.000117
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: -6.41
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: 2.91
13016021

CC(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C(C)C
Physiochemical Properties
Formula: C14H20N2O2
Mol.Weight: 248.32
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 72.76
TPSA: 58.20


Lipophilicity
LogPo/w(iLOGP): 2.53
LogPo/w(XLOGP3): 1.57
LogPo/w(WLOGP): 1.90

LogPo/w(MLOGP):1.84
LogPo/w(SILICOS-IT): 2.18
Consensus LogPo/w:2.00

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.500000
Solubility(mol/l): 0.006030
Class: Soluble

Ali
LogS: -2.40
Solubility(mg/ml): 0.983000
Solubility(mol/l): 0.003960
Class: Soluble

SilicosIT
LogS: -4.05
Solubility(mg/ml): 0.022100
Solubility(mol/l): 0.000089
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: -6.70
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: 2.13
73843396

C#CCNC(=O)c1onc(c1)c1ccc(cc1)C
Physiochemical Properties
Formula: C14H12N2O2
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.68
TPSA: 55.13


Lipophilicity
LogPo/w(iLOGP): 2.87
LogPo/w(XLOGP3): 2.12
LogPo/w(WLOGP): 2.09

LogPo/w(MLOGP):1.66
LogPo/w(SILICOS-IT): 2.98
Consensus LogPo/w:2.34

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.337000
Solubility(mol/l): 0.001400
Class: Soluble

Ali
LogS: -2.91
Solubility(mg/ml): 0.296000
Solubility(mol/l): 0.001230
Class: Soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005530
Solubility(mol/l): 0.000023
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: -6.26
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: 2.79
13211965

O=c1c2ccccc2n2c(c3c1cccc3)ncc2
Physiochemical Properties
Formula: C16H10N2O
Mol.Weight: 246.26
Heavy atoms: 19
Aromatic heavy atoms:18
Fraction Csp3: 0.00
Rotatable bonds: 0
H-bond acceptors: 2
H-bond donors: 0
MR: 76.47
TPSA: 34.37


Lipophilicity
LogPo/w(iLOGP): 2.24
LogPo/w(XLOGP3): 2.85
LogPo/w(WLOGP): 3.00

LogPo/w(MLOGP):2.44
LogPo/w(SILICOS-IT): 2.99
Consensus LogPo/w:2.70

Water solubility
ESOL
LogS: -3.86
Solubility(mg/ml): 0.033700
Solubility(mol/l): 0.000137
Class: Soluble

Ali
LogS: -3.23
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000588
Class: Soluble

SilicosIT
LogS: -5.77
Solubility(mg/ml): 0.000421
Solubility(mol/l): 0.000002
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: -5.78
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: 2.06
5730805

O=C(Nc1[n-]ncn1)COc1ccccc1C
Physiochemical Properties
Formula: C11H11N4O2
Mol.Weight: 231.23
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 60.64
TPSA: 77.00


Lipophilicity
LogPo/w(iLOGP): 0.16
LogPo/w(XLOGP3): 1.56
LogPo/w(WLOGP): 0.57

LogPo/w(MLOGP):0.76
LogPo/w(SILICOS-IT): 1.43
Consensus LogPo/w:0.90

Water solubility
ESOL
LogS: -2.41
Solubility(mg/ml): 0.909000
Solubility(mol/l): 0.003930
Class: Soluble

Ali
LogS: -2.79
Solubility(mg/ml): 0.378000
Solubility(mol/l): 0.001630
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.027800
Solubility(mol/l): 0.000120
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: -6.60
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: 2.10
447397

O=C(c1ccc2c(n1)cccc2)Nc1ccccc1
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.96
TPSA: 41.99


Lipophilicity
LogPo/w(iLOGP): 2.18
LogPo/w(XLOGP3): 3.78
LogPo/w(WLOGP): 3.30

LogPo/w(MLOGP):2.59
LogPo/w(SILICOS-IT): 3.10
Consensus LogPo/w:2.99

Water solubility
ESOL
LogS: -4.19
Solubility(mg/ml): 0.016200
Solubility(mol/l): 0.000065
Class: Moderately soluble

Ali
LogS: -4.36
Solubility(mg/ml): 0.011000
Solubility(mol/l): 0.000044
Class: Moderately soluble

SilicosIT
LogS: -6.22
Solubility(mg/ml): 0.000149
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.13
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: 1.72
51814126

C[C@H](c1ccncc1)NCC#Cc1ccccc1
Physiochemical Properties
Formula: C16H16N2
Mol.Weight: 236.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 73.88
TPSA: 24.92


Lipophilicity
LogPo/w(iLOGP): 2.95
LogPo/w(XLOGP3): 2.51
LogPo/w(WLOGP): 2.54

LogPo/w(MLOGP):2.45
LogPo/w(SILICOS-IT): 3.49
Consensus LogPo/w:2.79

Water solubility
ESOL
LogS: -3.18
Solubility(mg/ml): 0.155000
Solubility(mol/l): 0.000658
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.495000
Solubility(mol/l): 0.002090
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000707
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.82
78520035

O=C(N[C@H]1CCC[C@H]1C)NCc1cccc(c1)C
Physiochemical Properties
Formula: C15H22N2O
Mol.Weight: 246.35
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 74.10
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.94
LogPo/w(XLOGP3): 2.93
LogPo/w(WLOGP): 2.83

LogPo/w(MLOGP):2.78
LogPo/w(SILICOS-IT): 2.60
Consensus LogPo/w:2.82

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.183000
Solubility(mol/l): 0.000741
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.086300
Solubility(mol/l): 0.000350
Class: Soluble

SilicosIT
LogS: -4.56
Solubility(mg/ml): 0.006770
Solubility(mol/l): 0.000028
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.72
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: 2.62
5731012

Clc1cccc(c1)NC(=O)c1n[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): 0.96
LogPo/w(XLOGP3): 1.78
LogPo/w(WLOGP): 1.52

LogPo/w(MLOGP):0.74
LogPo/w(SILICOS-IT): 1.73
Consensus LogPo/w:1.35

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: 1.81
13111958

O=C(c1n[nH]cn1)Nc1cccc(c1C)Cl
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): 1.35
LogPo/w(XLOGP3): 2.15
LogPo/w(WLOGP): 1.83

LogPo/w(MLOGP):1.03
LogPo/w(SILICOS-IT): 2.19
Consensus LogPo/w:1.71

Water solubility
ESOL
LogS: -2.97
Solubility(mg/ml): 0.252000
Solubility(mol/l): 0.001070
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000542
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: -6.22
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: 1.87
49301162

CC(NC(=O)NCc1ccc2c(c1)cccc2)C
Physiochemical Properties
Formula: C15H18N2O
Mol.Weight: 242.32
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 74.33
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.45
LogPo/w(XLOGP3): 2.84
LogPo/w(WLOGP): 2.90

LogPo/w(MLOGP):2.97
LogPo/w(SILICOS-IT): 2.66
Consensus LogPo/w:2.76

Water solubility
ESOL
LogS: -3.21
Solubility(mg/ml): 0.148000
Solubility(mol/l): 0.000613
Class: Soluble

Ali
LogS: -3.36
Solubility(mg/ml): 0.105000
Solubility(mol/l): 0.000435
Class: Soluble

SilicosIT
LogS: -5.36
Solubility(mg/ml): 0.001060
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: No
Log Kp: -5.76
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: 1.54
10552054

O=C(c1ccoc1C)NCc1ccc(c(c1)C)F
Physiochemical Properties
Formula: C14H14FNO2
Mol.Weight: 247.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 66.08
TPSA: 42.24


Lipophilicity
LogPo/w(iLOGP): 2.73
LogPo/w(XLOGP3): 2.62
LogPo/w(WLOGP): 3.23

LogPo/w(MLOGP):2.17
LogPo/w(SILICOS-IT): 3.75
Consensus LogPo/w:2.90

Water solubility
ESOL
LogS: -3.21
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000614
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000697
Class: Soluble

SilicosIT
LogS: -5.59
Solubility(mg/ml): 0.000631
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
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: 2.49
44448345

CCCCNC(=O)c1csc(n1)n1cccc1
Physiochemical Properties
Formula: C12H15N3OS
Mol.Weight: 249.33
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 68.86
TPSA: 75.16


Lipophilicity
LogPo/w(iLOGP): 2.62
LogPo/w(XLOGP3): 2.55
LogPo/w(WLOGP): 2.46

LogPo/w(MLOGP):1.37
LogPo/w(SILICOS-IT): 2.74
Consensus LogPo/w:2.35

Water solubility
ESOL
LogS: -3.03
Solubility(mg/ml): 0.232000
Solubility(mol/l): 0.000930
Class: Soluble

Ali
LogS: -3.78
Solubility(mg/ml): 0.041800
Solubility(mol/l): 0.000168
Class: Soluble

SilicosIT
LogS: -3.80
Solubility(mg/ml): 0.039200
Solubility(mol/l): 0.000157
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: -6.01
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: 2.70
40543445

CC(NC(=O)c1noc(c1)c1cccnc1)C
Physiochemical Properties
Formula: C12H13N3O2
Mol.Weight: 231.25
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 62.34
TPSA: 68.02


Lipophilicity
LogPo/w(iLOGP): 1.86
LogPo/w(XLOGP3): 1.37
LogPo/w(WLOGP): 1.87

LogPo/w(MLOGP):0.37
LogPo/w(SILICOS-IT): 1.94
Consensus LogPo/w:1.48

Water solubility
ESOL
LogS: -2.35
Solubility(mg/ml): 1.030000
Solubility(mol/l): 0.004450
Class: Soluble

Ali
LogS: -2.40
Solubility(mg/ml): 0.918000
Solubility(mol/l): 0.003970
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.014100
Solubility(mol/l): 0.000061
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: -6.74
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: 2.88
48931063

CCC[C@@H](C(=O)NCc1nc2c([nH]1)cccc2)C
Physiochemical Properties
Formula: C14H19N3O
Mol.Weight: 245.32
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.43
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 72.90
TPSA: 57.78


Lipophilicity
LogPo/w(iLOGP): 1.61
LogPo/w(XLOGP3): 2.58
LogPo/w(WLOGP): 2.46

LogPo/w(MLOGP):1.64
LogPo/w(SILICOS-IT): 3.15
Consensus LogPo/w:2.29

Water solubility
ESOL
LogS: -2.96
Solubility(mg/ml): 0.269000
Solubility(mol/l): 0.001100
Class: Soluble

Ali
LogS: -3.44
Solubility(mg/ml): 0.088700
Solubility(mol/l): 0.000362
Class: Soluble

SilicosIT
LogS: -4.96
Solubility(mg/ml): 0.002720
Solubility(mol/l): 0.000011
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: -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: 2.33
83366019

Cc1onc(c1)NCc1cccc2c1cccc2
Physiochemical Properties
Formula: C15H14N2O
Mol.Weight: 238.28
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 72.77
TPSA: 38.06


Lipophilicity
LogPo/w(iLOGP): 2.59
LogPo/w(XLOGP3): 3.83
LogPo/w(WLOGP): 3.41

LogPo/w(MLOGP):2.73
LogPo/w(SILICOS-IT): 3.46
Consensus LogPo/w:3.20

Water solubility
ESOL
LogS: -4.15
Solubility(mg/ml): 0.016900
Solubility(mol/l): 0.000071
Class: Moderately soluble

Ali
LogS: -4.32
Solubility(mg/ml): 0.011300
Solubility(mol/l): 0.000047
Class: Moderately soluble

SilicosIT
LogS: -6.28
Solubility(mg/ml): 0.000124
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.03
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: 2.48
44677658

c1ccc(cc1)[C@@H]1C[C@H]1Nc1[nH]c2c([nH+]1)cccc2
Physiochemical Properties
Formula: C16H16N3
Mol.Weight: 250.32
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.19
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 78.28
TPSA: 41.96


Lipophilicity
LogPo/w(iLOGP): 2.12
LogPo/w(XLOGP3): 3.75
LogPo/w(WLOGP): 2.76

LogPo/w(MLOGP):3.10
LogPo/w(SILICOS-IT): 3.29
Consensus LogPo/w:3.00

Water solubility
ESOL
LogS: -4.14
Solubility(mg/ml): 0.018100
Solubility(mol/l): 0.000072
Class: Moderately soluble

Ali
LogS: -4.32
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000048
Class: Moderately soluble

SilicosIT
LogS: -5.85
Solubility(mg/ml): 0.000350
Solubility(mol/l): 0.000001
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.16
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: 2.61
83374246

[NH3+][C@H](C(=O)NCc1ccc(cc1)N(C)C)CC#C
Physiochemical Properties
Formula: C14H20N3O
Mol.Weight: 246.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 74.78
TPSA: 59.98


Lipophilicity
LogPo/w(iLOGP): 2.07
LogPo/w(XLOGP3): 0.86
LogPo/w(WLOGP): -0.07

LogPo/w(MLOGP):-2.25
LogPo/w(SILICOS-IT): 1.34
Consensus LogPo/w:0.39

Water solubility
ESOL
LogS: -1.76
Solubility(mg/ml): 4.280000
Solubility(mol/l): 0.017400
Class: Very soluble

Ali
LogS: -1.70
Solubility(mg/ml): 4.880000
Solubility(mol/l): 0.019800
Class: Very soluble

SilicosIT
LogS: -3.10
Solubility(mg/ml): 0.197000
Solubility(mol/l): 0.000800
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: -7.19
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 2
Brenk: 1
Leadlikeness: 1
Synthetic Accessibility: 2.28
92246167

N#C[C@H](NC(=O)c1ncn(n1)c1ccccc1)C
Physiochemical Properties
Formula: C12H11N5O
Mol.Weight: 241.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 1
MR: 63.72
TPSA: 83.60


Lipophilicity
LogPo/w(iLOGP): 1.86
LogPo/w(XLOGP3): 1.46
LogPo/w(WLOGP): 0.91

LogPo/w(MLOGP):0.15
LogPo/w(SILICOS-IT): 0.55
Consensus LogPo/w:0.99

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.868000
Solubility(mol/l): 0.003600
Class: Soluble

Ali
LogS: -2.82
Solubility(mg/ml): 0.364000
Solubility(mol/l): 0.001510
Class: Soluble

SilicosIT
LogS: -3.08
Solubility(mg/ml): 0.199000
Solubility(mol/l): 0.000824
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: 2.76
33127803

CCNC(=O)NCC(=O)N1CCc2c1cccc2
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.38
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 72.06
TPSA: 61.44


Lipophilicity
LogPo/w(iLOGP): 2.21
LogPo/w(XLOGP3): 0.86
LogPo/w(WLOGP): 0.51

LogPo/w(MLOGP):1.17
LogPo/w(SILICOS-IT): 0.94
Consensus LogPo/w:1.14

Water solubility
ESOL
LogS: -1.77
Solubility(mg/ml): 4.240000
Solubility(mol/l): 0.017200
Class: Very soluble

Ali
LogS: -1.73
Solubility(mg/ml): 4.560000
Solubility(mol/l): 0.018500
Class: Very soluble

SilicosIT
LogS: -3.49
Solubility(mg/ml): 0.080400
Solubility(mol/l): 0.000325
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: -7.20
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: 2.13
49017093

O=C(c1[nH]ncc1)O[C@@H]1CCCc2c1cccc2
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 66.82
TPSA: 54.98


Lipophilicity
LogPo/w(iLOGP): 1.69
LogPo/w(XLOGP3): 2.68
LogPo/w(WLOGP): 2.32

LogPo/w(MLOGP):2.14
LogPo/w(SILICOS-IT): 2.88
Consensus LogPo/w:2.34

Water solubility
ESOL
LogS: -3.28
Solubility(mg/ml): 0.126000
Solubility(mol/l): 0.000519
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.079000
Solubility(mol/l): 0.000326
Class: Soluble

SilicosIT
LogS: -4.33
Solubility(mg/ml): 0.011400
Solubility(mol/l): 0.000047
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: No
CYP3A4: No
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: 2.84
10254023

O=C(c1ccno1)Nc1cccc2c1cccc2
Physiochemical Properties
Formula: C14H10N2O2
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: 68.22
TPSA: 55.13


Lipophilicity
LogPo/w(iLOGP): 1.99
LogPo/w(XLOGP3): 2.79
LogPo/w(WLOGP): 2.89

LogPo/w(MLOGP):1.81
LogPo/w(SILICOS-IT): 2.50
Consensus LogPo/w:2.40

Water solubility
ESOL
LogS: -3.49
Solubility(mg/ml): 0.076500
Solubility(mol/l): 0.000321
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.059300
Solubility(mol/l): 0.000249
Class: Soluble

SilicosIT
LogS: -5.44
Solubility(mg/ml): 0.000869
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: No
Log Kp: -5.77
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: 2.20
2476921

Cc1ccc(c(c1)C)C(=O)CSc1ncn[nH]1
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 67.75
TPSA: 83.94


Lipophilicity
LogPo/w(iLOGP): 1.78
LogPo/w(XLOGP3): 2.97
LogPo/w(WLOGP): 2.40

LogPo/w(MLOGP):1.61
LogPo/w(SILICOS-IT): 3.25
Consensus LogPo/w:2.40

Water solubility
ESOL
LogS: -3.46
Solubility(mg/ml): 0.085900
Solubility(mol/l): 0.000347
Class: Soluble

Ali
LogS: -4.40
Solubility(mg/ml): 0.009940
Solubility(mol/l): 0.000040
Class: Moderately soluble

SilicosIT
LogS: -4.62
Solubility(mg/ml): 0.005880
Solubility(mol/l): 0.000024
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: -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: 2.47
8699375

Nc1ccc2c(c1)ncn2C/C=C/c1ccccc1
Physiochemical Properties
Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 79.82
TPSA: 43.84


Lipophilicity
LogPo/w(iLOGP): 2.25
LogPo/w(XLOGP3): 3.00
LogPo/w(WLOGP): 3.23

LogPo/w(MLOGP):2.62
LogPo/w(SILICOS-IT): 2.66
Consensus LogPo/w:2.75

Water solubility
ESOL
LogS: -3.66
Solubility(mg/ml): 0.054300
Solubility(mol/l): 0.000218
Class: Soluble

Ali
LogS: -3.58
Solubility(mg/ml): 0.064800
Solubility(mol/l): 0.000260
Class: Soluble

SilicosIT
LogS: -4.74
Solubility(mg/ml): 0.004500
Solubility(mol/l): 0.000018
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.69
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: 2.44
25132874

O=C(CCc1cscc1)NCc1ccccn1
Physiochemical Properties
Formula: C13H14N2OS
Mol.Weight: 246.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 68.99
TPSA: 70.23


Lipophilicity
LogPo/w(iLOGP): 2.39
LogPo/w(XLOGP3): 1.57
LogPo/w(WLOGP): 2.24

LogPo/w(MLOGP):1.24
LogPo/w(SILICOS-IT): 3.77
Consensus LogPo/w:2.24

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.896000
Solubility(mol/l): 0.003640
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.545000
Solubility(mol/l): 0.002210
Class: Soluble

SilicosIT
LogS: -5.03
Solubility(mg/ml): 0.002290
Solubility(mol/l): 0.000009
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: -6.69
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: 2.02
3907772

C=CCNC(=O)c1noc(c1)c1ccc(cc1)O
Physiochemical Properties
Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 2
MR: 66.10
TPSA: 75.36


Lipophilicity
LogPo/w(iLOGP): 2.38
LogPo/w(XLOGP3): 1.93
LogPo/w(WLOGP): 1.96

LogPo/w(MLOGP):0.83
LogPo/w(SILICOS-IT): 2.16
Consensus LogPo/w:1.85

Water solubility
ESOL
LogS: -2.69
Solubility(mg/ml): 0.496000
Solubility(mol/l): 0.002030
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.178000
Solubility(mol/l): 0.000730
Class: Soluble

SilicosIT
LogS: -4.04
Solubility(mg/ml): 0.022400
Solubility(mol/l): 0.000092
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: -6.42
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: 2.77
39785957

Cc1ccc(c(c1)SCC(=O)C1=NC=CC1)C
Physiochemical Properties
Formula: C14H15NOS
Mol.Weight: 245.34
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.29
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 0
MR: 76.75
TPSA: 54.73


Lipophilicity
LogPo/w(iLOGP): 2.76
LogPo/w(XLOGP3): 2.74
LogPo/w(WLOGP): 2.94

LogPo/w(MLOGP):2.29
LogPo/w(SILICOS-IT): 4.40
Consensus LogPo/w:3.03

Water solubility
ESOL
LogS: -3.08
Solubility(mg/ml): 0.202000
Solubility(mol/l): 0.000823
Class: Soluble

Ali
LogS: -3.54
Solubility(mg/ml): 0.070100
Solubility(mol/l): 0.000286
Class: Soluble

SilicosIT
LogS: -4.32
Solubility(mg/ml): 0.011900
Solubility(mol/l): 0.000048
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: -5.85
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: 3.27
38680515

N#Cc1cccc(c1)C(=O)NCc1onc(n1)C
Physiochemical Properties
Formula: C12H10N4O2
Mol.Weight: 242.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 5
H-bond donors: 1
MR: 61.46
TPSA: 91.81


Lipophilicity
LogPo/w(iLOGP): 1.91
LogPo/w(XLOGP3): 1.07
LogPo/w(WLOGP): 1.03

LogPo/w(MLOGP):-0.11
LogPo/w(SILICOS-IT): 1.76
Consensus LogPo/w:1.13

Water solubility
ESOL
LogS: -2.20
Solubility(mg/ml): 1.510000
Solubility(mol/l): 0.006250
Class: Soluble

Ali
LogS: -2.59
Solubility(mg/ml): 0.623000
Solubility(mol/l): 0.002570
Class: Soluble

SilicosIT
LogS: -4.27
Solubility(mg/ml): 0.013000
Solubility(mol/l): 0.000054
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: -7.02
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: 2.37
78520030

O=C(N[C@@H]1CCC[C@H]1C)NCc1cccc(c1)C
Physiochemical Properties
Formula: C15H22N2O
Mol.Weight: 246.35
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 74.10
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.80
LogPo/w(XLOGP3): 2.93
LogPo/w(WLOGP): 2.83

LogPo/w(MLOGP):2.78
LogPo/w(SILICOS-IT): 2.60
Consensus LogPo/w:2.79

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.183000
Solubility(mol/l): 0.000741
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.086300
Solubility(mol/l): 0.000350
Class: Soluble

SilicosIT
LogS: -4.56
Solubility(mg/ml): 0.006770
Solubility(mol/l): 0.000028
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.72
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: 2.62
64543369

c1ccc(cc1)Nc1ncnc(c1)n1cccn1
Physiochemical Properties
Formula: C13H11N5
Mol.Weight: 237.26
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 68.70
TPSA: 55.63


Lipophilicity
LogPo/w(iLOGP): 2.25
LogPo/w(XLOGP3): 2.38
LogPo/w(WLOGP): 2.41

LogPo/w(MLOGP):1.43
LogPo/w(SILICOS-IT): 1.16
Consensus LogPo/w:1.92

Water solubility
ESOL
LogS: -3.31
Solubility(mg/ml): 0.116000
Solubility(mol/l): 0.000488
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.153000
Solubility(mol/l): 0.000647
Class: Soluble

SilicosIT
LogS: -4.76
Solubility(mg/ml): 0.004140
Solubility(mol/l): 0.000018
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: -6.06
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
74701394

C[C@@H]1Cc2c(N1C(=O)Cc1[nH]ccc1)cccc2
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 75.09
TPSA: 36.10


Lipophilicity
LogPo/w(iLOGP): 2.31
LogPo/w(XLOGP3): 2.17
LogPo/w(WLOGP): 2.15

LogPo/w(MLOGP):2.03
LogPo/w(SILICOS-IT): 3.00
Consensus LogPo/w:2.33

Water solubility
ESOL
LogS: -2.95
Solubility(mg/ml): 0.269000
Solubility(mol/l): 0.001120
Class: Soluble

Ali
LogS: -2.56
Solubility(mg/ml): 0.660000
Solubility(mol/l): 0.002750
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.007110
Solubility(mol/l): 0.000030
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.23
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
83374468

Cc1ccc(s1)CNc1ccccc1C(=O)C
Physiochemical Properties
Formula: C14H15NOS
Mol.Weight: 245.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 73.27
TPSA: 57.34


Lipophilicity
LogPo/w(iLOGP): 2.57
LogPo/w(XLOGP3): 3.40
LogPo/w(WLOGP): 3.53

LogPo/w(MLOGP):2.25
LogPo/w(SILICOS-IT): 4.58
Consensus LogPo/w:3.27

Water solubility
ESOL
LogS: -3.72
Solubility(mg/ml): 0.047000
Solubility(mol/l): 0.000191
Class: Soluble

Ali
LogS: -4.28
Solubility(mg/ml): 0.012800
Solubility(mol/l): 0.000052
Class: Moderately soluble

SilicosIT
LogS: -5.37
Solubility(mg/ml): 0.001050
Solubility(mol/l): 0.000004
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.38
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: 2.16
15685959

O=C(c1ccccn1)N[C@@H](c1ccccc1C)C
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 71.49
TPSA: 41.99


Lipophilicity
LogPo/w(iLOGP): 2.75
LogPo/w(XLOGP3): 2.72
LogPo/w(WLOGP): 2.56

LogPo/w(MLOGP):1.99
LogPo/w(SILICOS-IT): 3.10
Consensus LogPo/w:2.62

Water solubility
ESOL
LogS: -3.27
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000534
Class: Soluble

Ali
LogS: -3.26
Solubility(mg/ml): 0.133000
Solubility(mol/l): 0.000555
Class: Soluble

SilicosIT
LogS: -5.37
Solubility(mg/ml): 0.001020
Solubility(mol/l): 0.000004
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.83
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: 2.16
45029926

O=C(Nc1cccnc1)NCc1cccc(c1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.19
TPSA: 54.02


Lipophilicity
LogPo/w(iLOGP): 2.17
LogPo/w(XLOGP3): 1.72
LogPo/w(WLOGP): 2.37

LogPo/w(MLOGP):1.70
LogPo/w(SILICOS-IT): 2.11
Consensus LogPo/w:2.01

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002610
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.817000
Solubility(mol/l): 0.003380
Class: Soluble

SilicosIT
LogS: -5.39
Solubility(mg/ml): 0.000978
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: No
Log Kp: -6.55
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: 2.14
7221500

C#CCNC(=O)CSc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C12H11N3OS
Mol.Weight: 245.30
Heavy atoms: 17
Aromatic heavy atoms:9
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 68.21
TPSA: 83.08


Lipophilicity
LogPo/w(iLOGP): 1.46
LogPo/w(XLOGP3): 1.79
LogPo/w(WLOGP): 1.48

LogPo/w(MLOGP):1.29
LogPo/w(SILICOS-IT): 2.50
Consensus LogPo/w:1.70

Water solubility
ESOL
LogS: -2.55
Solubility(mg/ml): 0.691000
Solubility(mol/l): 0.002820
Class: Soluble

Ali
LogS: -3.15
Solubility(mg/ml): 0.172000
Solubility(mol/l): 0.000702
Class: Soluble

SilicosIT
LogS: -3.92
Solubility(mg/ml): 0.029500
Solubility(mol/l): 0.000120
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: -6.53
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: 2.23
4721499

O=C(Nc1cc(C)ccc1C)CCn1cnnn1
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: 1
MR: 67.65
TPSA: 72.70


Lipophilicity
LogPo/w(iLOGP): 2.02
LogPo/w(XLOGP3): 1.03
LogPo/w(WLOGP): 1.13

LogPo/w(MLOGP):1.59
LogPo/w(SILICOS-IT): 1.16
Consensus LogPo/w:1.39

Water solubility
ESOL
LogS: -2.13
Solubility(mg/ml): 1.810000
Solubility(mol/l): 0.007380
Class: Soluble

Ali
LogS: -2.15
Solubility(mg/ml): 1.750000
Solubility(mol/l): 0.007130
Class: Soluble

SilicosIT
LogS: -3.77
Solubility(mg/ml): 0.041400
Solubility(mol/l): 0.000169
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: -7.06
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
64555287

CCc1noc(c1)C(=O)Nc1ccccc1C
Physiochemical Properties
Formula: C13H14N2O2
Mol.Weight: 230.26
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 65.46
TPSA: 55.13


Lipophilicity
LogPo/w(iLOGP): 2.40
LogPo/w(XLOGP3): 2.73
LogPo/w(WLOGP): 2.61

LogPo/w(MLOGP):1.74
LogPo/w(SILICOS-IT): 2.78
Consensus LogPo/w:2.45

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.145000
Solubility(mol/l): 0.000628
Class: Soluble

Ali
LogS: -3.54
Solubility(mg/ml): 0.066100
Solubility(mol/l): 0.000287
Class: Soluble

SilicosIT
LogS: -4.94
Solubility(mg/ml): 0.002630
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: -5.77
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: 2.45
83364921

N#Cc1ccncc1NCCCc1ccccc1
Physiochemical Properties
Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.20
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 72.36
TPSA: 48.71


Lipophilicity
LogPo/w(iLOGP): 2.44
LogPo/w(XLOGP3): 3.42
LogPo/w(WLOGP): 2.81

LogPo/w(MLOGP):1.58
LogPo/w(SILICOS-IT): 3.25
Consensus LogPo/w:2.70

Water solubility
ESOL
LogS: -3.63
Solubility(mg/ml): 0.055700
Solubility(mol/l): 0.000235
Class: Soluble

Ali
LogS: -4.12
Solubility(mg/ml): 0.017900
Solubility(mol/l): 0.000075
Class: Moderately soluble

SilicosIT
LogS: -5.90
Solubility(mg/ml): 0.000298
Solubility(mol/l): 0.000001
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: -5.32
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: 2.10
22762672

C#CCNC(=O)c1cc2c(o1)ccc(c2)Cl
Physiochemical Properties
Formula: C12H8ClNO2
Mol.Weight: 233.65
Heavy atoms: 16
Aromatic heavy atoms:9
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 62.00
TPSA: 42.24


Lipophilicity
LogPo/w(iLOGP): 2.68
LogPo/w(XLOGP3): 2.68
LogPo/w(WLOGP): 2.53

LogPo/w(MLOGP):2.01
LogPo/w(SILICOS-IT): 3.08
Consensus LogPo/w:2.59

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.149000
Solubility(mol/l): 0.000638
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000604
Class: Soluble

SilicosIT
LogS: -4.40
Solubility(mg/ml): 0.009340
Solubility(mol/l): 0.000040
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: -5.82
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: 2.35
37773041

c1ccc(cc1)CCNc1ccc2c(c1)nccn2
Physiochemical Properties
Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.12
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 78.14
TPSA: 37.81


Lipophilicity
LogPo/w(iLOGP): 2.47
LogPo/w(XLOGP3): 3.52
LogPo/w(WLOGP): 3.09

LogPo/w(MLOGP):2.25
LogPo/w(SILICOS-IT): 3.39
Consensus LogPo/w:2.94

Water solubility
ESOL
LogS: -3.96
Solubility(mg/ml): 0.027200
Solubility(mol/l): 0.000109
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.025100
Solubility(mol/l): 0.000100
Class: Soluble

SilicosIT
LogS: -6.71
Solubility(mg/ml): 0.000049
Solubility(mol/l): 0.000000
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.32
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: 1.79
498764

c1ccc2c(c1)c(ccc2)CNn1cnnc1
Physiochemical Properties
Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 67.06
TPSA: 42.74


Lipophilicity
LogPo/w(iLOGP): 1.87
LogPo/w(XLOGP3): 2.59
LogPo/w(WLOGP): 1.83

LogPo/w(MLOGP):2.17
LogPo/w(SILICOS-IT): 1.52
Consensus LogPo/w:2.00

Water solubility
ESOL
LogS: -3.32
Solubility(mg/ml): 0.108000
Solubility(mol/l): 0.000482
Class: Soluble

Ali
LogS: -3.14
Solubility(mg/ml): 0.164000
Solubility(mol/l): 0.000730
Class: Soluble

SilicosIT
LogS: -4.69
Solubility(mg/ml): 0.004540
Solubility(mol/l): 0.000020
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: -5.83
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: 1.80
45608260

O=C(Nc1ccccn1)NCc1cccc(c1)F
Physiochemical Properties
Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.19
TPSA: 54.02


Lipophilicity
LogPo/w(iLOGP): 2.34
LogPo/w(XLOGP3): 1.79
LogPo/w(WLOGP): 2.62

LogPo/w(MLOGP):2.24
LogPo/w(SILICOS-IT): 2.03
Consensus LogPo/w:2.20

Water solubility
ESOL
LogS: -2.65
Solubility(mg/ml): 0.547000
Solubility(mol/l): 0.002230
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.702000
Solubility(mol/l): 0.002860
Class: Soluble

SilicosIT
LogS: -5.28
Solubility(mg/ml): 0.001280
Solubility(mol/l): 0.000005
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: -6.53
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
58210216

O=C(NCc1cc2c([nH]1)cccc2)NCC1CC1
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.36
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 3
MR: 71.38
TPSA: 56.92


Lipophilicity
LogPo/w(iLOGP): 1.85
LogPo/w(XLOGP3): 1.77
LogPo/w(WLOGP): 2.16

LogPo/w(MLOGP):1.78
LogPo/w(SILICOS-IT): 2.48
Consensus LogPo/w:2.01

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.888000
Solubility(mol/l): 0.003650
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.635000
Solubility(mol/l): 0.002610
Class: Soluble

SilicosIT
LogS: -4.75
Solubility(mg/ml): 0.004320
Solubility(mol/l): 0.000018
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.53
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
3311268

Cc1ccc(c(c1)SCC(=O)c1[nH]ccc1)C
Physiochemical Properties
Formula: C14H15NOS
Mol.Weight: 245.34
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 1
H-bond donors: 1
MR: 72.16
TPSA: 58.16


Lipophilicity
LogPo/w(iLOGP): 2.31
LogPo/w(XLOGP3): 3.70
LogPo/w(WLOGP): 3.61

LogPo/w(MLOGP):2.25
LogPo/w(SILICOS-IT): 4.34
Consensus LogPo/w:3.24

Water solubility
ESOL
LogS: -3.91
Solubility(mg/ml): 0.030400
Solubility(mol/l): 0.000124
Class: Soluble

Ali
LogS: -4.61
Solubility(mg/ml): 0.005990
Solubility(mol/l): 0.000024
Class: Moderately soluble

SilicosIT
LogS: -5.37
Solubility(mg/ml): 0.001050
Solubility(mol/l): 0.000004
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
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: 2.53
32101795

O=C(C1CC1)CCOc1cccc2c1CCCC2
Physiochemical Properties
Formula: C16H20O2
Mol.Weight: 244.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.56
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 0
MR: 72.49
TPSA: 26.30


Lipophilicity
LogPo/w(iLOGP): 2.87
LogPo/w(XLOGP3): 3.38
LogPo/w(WLOGP): 3.25

LogPo/w(MLOGP):2.96
LogPo/w(SILICOS-IT): 4.43
Consensus LogPo/w:3.38

Water solubility
ESOL
LogS: -3.40
Solubility(mg/ml): 0.097100
Solubility(mol/l): 0.000397
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.059800
Solubility(mol/l): 0.000245
Class: Soluble

SilicosIT
LogS: -4.61
Solubility(mg/ml): 0.006000
Solubility(mol/l): 0.000025
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.39
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: 2.51
54937852

Cc1ccnc(c1)n1ncc(c1)c1ccccc1
Physiochemical Properties
Formula: C15H13N3
Mol.Weight: 235.28
Heavy atoms: 18
Aromatic heavy atoms:17
Fraction Csp3: 0.07
Rotatable bonds: 2
H-bond acceptors: 2
H-bond donors: 0
MR: 71.76
TPSA: 30.71


Lipophilicity
LogPo/w(iLOGP): 2.82
LogPo/w(XLOGP3): 3.15
LogPo/w(WLOGP): 3.24

LogPo/w(MLOGP):2.69
LogPo/w(SILICOS-IT): 2.99
Consensus LogPo/w:2.98

Water solubility
ESOL
LogS: -3.85
Solubility(mg/ml): 0.033200
Solubility(mol/l): 0.000141
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.080700
Solubility(mol/l): 0.000343
Class: Soluble

SilicosIT
LogS: -5.47
Solubility(mg/ml): 0.000805
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.50
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: 2.53
69038684

CC(NC(=O)NCCCc1cccc(c1)F)C
Physiochemical Properties
Formula: C13H19FN2O
Mol.Weight: 238.30
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.46
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 2
MR: 66.40
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.59
LogPo/w(XLOGP3): 2.58
LogPo/w(WLOGP): 2.89

LogPo/w(MLOGP):3.06
LogPo/w(SILICOS-IT): 2.70
Consensus LogPo/w:2.76

Water solubility
ESOL
LogS: -2.74
Solubility(mg/ml): 0.432000
Solubility(mol/l): 0.001810
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.193000
Solubility(mol/l): 0.000809
Class: Soluble

SilicosIT
LogS: -4.77
Solubility(mg/ml): 0.004020
Solubility(mol/l): 0.000017
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.92
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: 1.90
48262080

Cc1ccc(cc1C)CNCCc1ccncc1
Physiochemical Properties
Formula: C16H20N2
Mol.Weight: 240.34
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.31
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 76.04
TPSA: 24.92


Lipophilicity
LogPo/w(iLOGP): 2.91
LogPo/w(XLOGP3): 2.91
LogPo/w(WLOGP): 2.88

LogPo/w(MLOGP):2.53
LogPo/w(SILICOS-IT): 4.25
Consensus LogPo/w:3.09

Water solubility
ESOL
LogS: -3.33
Solubility(mg/ml): 0.113000
Solubility(mol/l): 0.000471
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.193000
Solubility(mol/l): 0.000805
Class: Soluble

SilicosIT
LogS: -6.59
Solubility(mg/ml): 0.000062
Solubility(mol/l): 0.000000
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
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: 1.64
61978081

CCOc1ccc(nn1)C(=O)Nc1ccncc1
Physiochemical Properties
Formula: C12H12N4O2
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 65.34
TPSA: 77.00


Lipophilicity
LogPo/w(iLOGP): 1.38
LogPo/w(XLOGP3): 0.61
LogPo/w(WLOGP): 1.33

LogPo/w(MLOGP):0.46
LogPo/w(SILICOS-IT): 1.35
Consensus LogPo/w:1.03

Water solubility
ESOL
LogS: -1.90
Solubility(mg/ml): 3.060000
Solubility(mol/l): 0.012500
Class: Very soluble

Ali
LogS: -1.80
Solubility(mg/ml): 3.860000
Solubility(mol/l): 0.015800
Class: Very soluble

SilicosIT
LogS: -4.34
Solubility(mg/ml): 0.011300
Solubility(mol/l): 0.000046
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: -7.36
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: 2.22
98157358

O=C(c1cccnc1)OCC#Cc1ccccc1
Physiochemical Properties
Formula: C15H11NO2
Mol.Weight: 237.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.07
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 67.78
TPSA: 39.19


Lipophilicity
LogPo/w(iLOGP): 2.75
LogPo/w(XLOGP3): 2.79
LogPo/w(WLOGP): 2.37

LogPo/w(MLOGP):2.32
LogPo/w(SILICOS-IT): 3.14
Consensus LogPo/w:2.67

Water solubility
ESOL
LogS: -3.36
Solubility(mg/ml): 0.103000
Solubility(mol/l): 0.000433
Class: Soluble

Ali
LogS: -3.27
Solubility(mg/ml): 0.128000
Solubility(mol/l): 0.000538
Class: Soluble

SilicosIT
LogS: -4.72
Solubility(mg/ml): 0.004470
Solubility(mol/l): 0.000019
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: -5.77
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: 2.57
75824652

O=C(c1ccc(c(c1)F)C)CNc1ccccc1
Physiochemical Properties
Formula: C15H14FNO
Mol.Weight: 243.28
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 70.39
TPSA: 29.10


Lipophilicity
LogPo/w(iLOGP): 2.48
LogPo/w(XLOGP3): 3.78
LogPo/w(WLOGP): 3.66

LogPo/w(MLOGP):3.25
LogPo/w(SILICOS-IT): 3.87
Consensus LogPo/w:3.41

Water solubility
ESOL
LogS: -3.96
Solubility(mg/ml): 0.026700
Solubility(mol/l): 0.000110
Class: Soluble

Ali
LogS: -4.08
Solubility(mg/ml): 0.020000
Solubility(mol/l): 0.000082
Class: Moderately soluble

SilicosIT
LogS: -5.99
Solubility(mg/ml): 0.000248
Solubility(mol/l): 0.000001
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.10
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: 1.75
13543676

CCc1ccc(cc1)OC/C(=N/c1n[nH]cn1)/O
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 2
MR: 67.76
TPSA: 83.39


Lipophilicity
LogPo/w(iLOGP): 1.38
LogPo/w(XLOGP3): 2.52
LogPo/w(WLOGP): 2.03

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 2.26
Consensus LogPo/w:1.77

Water solubility
ESOL
LogS: -3.08
Solubility(mg/ml): 0.206000
Solubility(mol/l): 0.000838
Class: Soluble

Ali
LogS: -3.92
Solubility(mg/ml): 0.029800
Solubility(mol/l): 0.000121
Class: Soluble

SilicosIT
LogS: -3.84
Solubility(mg/ml): 0.035400
Solubility(mol/l): 0.000144
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: -6.01
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 2
Leadlikeness: 1
Synthetic Accessibility: 2.79
22423331

O=C(Nc1ccccc1)NCc1scc(n1)C
Physiochemical Properties
Formula: C12H13N3OS
Mol.Weight: 247.32
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.17
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 69.07
TPSA: 82.26


Lipophilicity
LogPo/w(iLOGP): 2.46
LogPo/w(XLOGP3): 1.89
LogPo/w(WLOGP): 2.43

LogPo/w(MLOGP):1.20
LogPo/w(SILICOS-IT): 2.75
Consensus LogPo/w:2.15

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.001940
Class: Soluble

Ali
LogS: -3.24
Solubility(mg/ml): 0.142000
Solubility(mol/l): 0.000576
Class: Soluble

SilicosIT
LogS: -4.66
Solubility(mg/ml): 0.005400
Solubility(mol/l): 0.000022
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: -6.47
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: 2.53
32008060

O=C(c1ccco1)NC[C@@H]1Cc2c(O1)cccc2
Physiochemical Properties
Formula: C14H13NO3
Mol.Weight: 243.26
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 65.38
TPSA: 51.47


Lipophilicity
LogPo/w(iLOGP): 2.12
LogPo/w(XLOGP3): 2.37
LogPo/w(WLOGP): 2.01

LogPo/w(MLOGP):1.19
LogPo/w(SILICOS-IT): 2.47
Consensus LogPo/w:2.03

Water solubility
ESOL
LogS: -3.03
Solubility(mg/ml): 0.227000
Solubility(mol/l): 0.000934
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.197000
Solubility(mol/l): 0.000810
Class: Soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.006110
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: Yes
CYP3A4: No
Log Kp: -6.10
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: 2.73
83380978

Cc1ccnc(n1)NCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 78.30
TPSA: 37.81


Lipophilicity
LogPo/w(iLOGP): 2.69
LogPo/w(XLOGP3): 3.66
LogPo/w(WLOGP): 3.21

LogPo/w(MLOGP):2.53
LogPo/w(SILICOS-IT): 3.52
Consensus LogPo/w:3.12

Water solubility
ESOL
LogS: -4.12
Solubility(mg/ml): 0.019100
Solubility(mol/l): 0.000076
Class: Moderately soluble

Ali
LogS: -4.14
Solubility(mg/ml): 0.017900
Solubility(mol/l): 0.000072
Class: Moderately soluble

SilicosIT
LogS: -6.69
Solubility(mg/ml): 0.000050
Solubility(mol/l): 0.000000
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.22
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: 1.89
98068292

CCNC(=O)N[C@@H](c1ccc(cc1)CC(C)C)C
Physiochemical Properties
Formula: C15H24N2O
Mol.Weight: 248.36
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 7
H-bond acceptors: 1
H-bond donors: 2
MR: 76.22
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.81
LogPo/w(XLOGP3): 3.22
LogPo/w(WLOGP): 2.94

LogPo/w(MLOGP):3.18
LogPo/w(SILICOS-IT): 3.01
Consensus LogPo/w:3.03

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.159000
Solubility(mol/l): 0.000641
Class: Soluble

Ali
LogS: -3.76
Solubility(mg/ml): 0.043500
Solubility(mol/l): 0.000175
Class: Soluble

SilicosIT
LogS: -4.91
Solubility(mg/ml): 0.003060
Solubility(mol/l): 0.000012
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: -5.53
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
5019408

CCOc1cccc(c1)CNc1nnnn1C
Physiochemical Properties
Formula: C11H15N5O
Mol.Weight: 233.27
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.36
Rotatable bonds: 5
H-bond acceptors: 4
H-bond donors: 1
MR: 64.17
TPSA: 64.86


Lipophilicity
LogPo/w(iLOGP): 2.29
LogPo/w(XLOGP3): 1.71
LogPo/w(WLOGP): 0.88

LogPo/w(MLOGP):1.66
LogPo/w(SILICOS-IT): 0.80
Consensus LogPo/w:1.47

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.717000
Solubility(mol/l): 0.003070
Class: Soluble

Ali
LogS: -2.69
Solubility(mg/ml): 0.479000
Solubility(mol/l): 0.002050
Class: Soluble

SilicosIT
LogS: -3.57
Solubility(mg/ml): 0.063400
Solubility(mol/l): 0.000272
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: -6.51
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: 2.12
47684168

COc1cccc(c1)CNC(=O)NC[C@H]1C[C@@H]1C
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: 70.82
TPSA: 50.36


Lipophilicity
LogPo/w(iLOGP): 2.77
LogPo/w(XLOGP3): 2.02
LogPo/w(WLOGP): 2.00

LogPo/w(MLOGP):1.94
LogPo/w(SILICOS-IT): 2.00
Consensus LogPo/w:2.15

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.908000
Solubility(mol/l): 0.003660
Class: Soluble

Ali
LogS: -2.70
Solubility(mg/ml): 0.490000
Solubility(mol/l): 0.001970
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017700
Solubility(mol/l): 0.000071
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -6.38
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: 2.53
62211629

N#CC(NC(=O)[C@@H]1C[C@H]1c1ccccc1)(C)C
Physiochemical Properties
Formula: C14H16N2O
Mol.Weight: 228.29
Heavy atoms: 17
Aromatic heavy atoms:6
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 65.73
TPSA: 52.89


Lipophilicity
LogPo/w(iLOGP): 2.23
LogPo/w(XLOGP3): 1.77
LogPo/w(WLOGP): 2.21

LogPo/w(MLOGP):1.63
LogPo/w(SILICOS-IT): 2.30
Consensus LogPo/w:2.03

Water solubility
ESOL
LogS: -2.37
Solubility(mg/ml): 0.979000
Solubility(mol/l): 0.004290
Class: Soluble

Ali
LogS: -2.50
Solubility(mg/ml): 0.724000
Solubility(mol/l): 0.003170
Class: Soluble

SilicosIT
LogS: -3.68
Solubility(mg/ml): 0.047400
Solubility(mol/l): 0.000207
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: -6.44
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: 2.32
83353890

n1nnc([n-]1)NCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C12H10N5
Mol.Weight: 224.24
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 4
H-bond donors: 1
MR: 64.45
TPSA: 63.59


Lipophilicity
LogPo/w(iLOGP): 1.38
LogPo/w(XLOGP3): 2.61
LogPo/w(WLOGP): 1.25

LogPo/w(MLOGP):2.28
LogPo/w(SILICOS-IT): 2.02
Consensus LogPo/w:1.91

Water solubility
ESOL
LogS: -3.33
Solubility(mg/ml): 0.105000
Solubility(mol/l): 0.000468
Class: Soluble

Ali
LogS: -3.59
Solubility(mg/ml): 0.057000
Solubility(mol/l): 0.000254
Class: Soluble

SilicosIT
LogS: -5.15
Solubility(mg/ml): 0.001600
Solubility(mol/l): 0.000007
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: -5.81
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: 1.84
25259671

O=C(N[C@H](c1ccco1)C)CCc1ccsc1
Physiochemical Properties
Formula: C13H15NO2S
Mol.Weight: 249.33
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 68.27
TPSA: 70.48


Lipophilicity
LogPo/w(iLOGP): 2.81
LogPo/w(XLOGP3): 2.11
LogPo/w(WLOGP): 2.83

LogPo/w(MLOGP):1.28
LogPo/w(SILICOS-IT): 3.89
Consensus LogPo/w:2.58

Water solubility
ESOL
LogS: -2.75
Solubility(mg/ml): 0.439000
Solubility(mol/l): 0.001760
Class: Soluble

Ali
LogS: -3.22
Solubility(mg/ml): 0.150000
Solubility(mol/l): 0.000601
Class: Soluble

SilicosIT
LogS: -4.65
Solubility(mg/ml): 0.005610
Solubility(mol/l): 0.000023
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: Yes
CYP2C9: Yes
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: 2.88
44448348

CC[C@H](NC(=O)c1csc(n1)n1cccc1)C
Physiochemical Properties
Formula: C12H15N3OS
Mol.Weight: 249.33
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.33
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 68.86
TPSA: 75.16


Lipophilicity
LogPo/w(iLOGP): 3.12
LogPo/w(XLOGP3): 2.62
LogPo/w(WLOGP): 2.46

LogPo/w(MLOGP):1.37
LogPo/w(SILICOS-IT): 2.57
Consensus LogPo/w:2.43

Water solubility
ESOL
LogS: -3.14
Solubility(mg/ml): 0.180000
Solubility(mol/l): 0.000722
Class: Soluble

Ali
LogS: -3.85
Solubility(mg/ml): 0.035400
Solubility(mol/l): 0.000142
Class: Soluble

SilicosIT
LogS: -3.43
Solubility(mg/ml): 0.092600
Solubility(mol/l): 0.000372
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: -5.96
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: 3.18
26262584

O=C(Nc1[n-]ncn1)COc1cccc(c1)F
Physiochemical Properties
Formula: C10H8FN4O2
Mol.Weight: 235.19
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.10
Rotatable bonds: 5
H-bond acceptors: 6
H-bond donors: 1
MR: 55.64
TPSA: 77.00


Lipophilicity
LogPo/w(iLOGP): 0.07
LogPo/w(XLOGP3): 1.29
LogPo/w(WLOGP): 0.82

LogPo/w(MLOGP):0.89
LogPo/w(SILICOS-IT): 1.38
Consensus LogPo/w:0.89

Water solubility
ESOL
LogS: -2.26
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005500
Class: Soluble

Ali
LogS: -2.51
Solubility(mg/ml): 0.732000
Solubility(mol/l): 0.003110
Class: Soluble

SilicosIT
LogS: -3.81
Solubility(mg/ml): 0.036300
Solubility(mol/l): 0.000154
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: -6.82
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: 2.16
34571199

O=C(c1ccccn1)Cc1ccnc2c1cccc2
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 0
MR: 74.22
TPSA: 42.85


Lipophilicity
LogPo/w(iLOGP): 1.64
LogPo/w(XLOGP3): 2.73
LogPo/w(WLOGP): 3.06

LogPo/w(MLOGP):1.64
LogPo/w(SILICOS-IT): 3.71
Consensus LogPo/w:2.56

Water solubility
ESOL
LogS: -3.52
Solubility(mg/ml): 0.074200
Solubility(mol/l): 0.000299
Class: Soluble

Ali
LogS: -3.28
Solubility(mg/ml): 0.129000
Solubility(mol/l): 0.000520
Class: Soluble

SilicosIT
LogS: -6.20
Solubility(mg/ml): 0.000155
Solubility(mol/l): 0.000001
Class: Poorly 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: 2.00
40238631

C#CCn1c(/C=C/c2ccco2)nc2c1cccc2
Physiochemical Properties
Formula: C16H12N2O
Mol.Weight: 248.28
Heavy atoms: 19
Aromatic heavy atoms:14
Fraction Csp3: 0.06
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 0
MR: 76.41
TPSA: 30.96


Lipophilicity
LogPo/w(iLOGP): 2.88
LogPo/w(XLOGP3): 3.06
LogPo/w(WLOGP): 3.29

LogPo/w(MLOGP):2.32
LogPo/w(SILICOS-IT): 3.47
Consensus LogPo/w:3.01

Water solubility
ESOL
LogS: -3.65
Solubility(mg/ml): 0.055000
Solubility(mol/l): 0.000222
Class: Soluble

Ali
LogS: -3.38
Solubility(mg/ml): 0.104000
Solubility(mol/l): 0.000420
Class: Soluble

SilicosIT
LogS: -4.40
Solubility(mg/ml): 0.009910
Solubility(mol/l): 0.000040
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: -5.64
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: 2.85
89858401

O=C(N1CCCCc2c1cccc2)c1ccon1
Physiochemical Properties
Formula: C14H14N2O2
Mol.Weight: 242.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 71.02
TPSA: 46.34


Lipophilicity
LogPo/w(iLOGP): 2.25
LogPo/w(XLOGP3): 2.47
LogPo/w(WLOGP): 2.28

LogPo/w(MLOGP):2.00
LogPo/w(SILICOS-IT): 2.36
Consensus LogPo/w:2.27

Water solubility
ESOL
LogS: -3.22
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000605
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.198000
Solubility(mol/l): 0.000818
Class: Soluble

SilicosIT
LogS: -4.16
Solubility(mg/ml): 0.016900
Solubility(mol/l): 0.000070
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: -6.02
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: 2.54
19777299

Cc1ccc(c(c1)C)OCCNc1cccc[nH+]1
Physiochemical Properties
Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 75.19
TPSA: 35.40


Lipophilicity
LogPo/w(iLOGP): 2.53
LogPo/w(XLOGP3): 3.57
LogPo/w(WLOGP): 2.42

LogPo/w(MLOGP):2.34
LogPo/w(SILICOS-IT): 3.40
Consensus LogPo/w:2.85

Water solubility
ESOL
LogS: -3.76
Solubility(mg/ml): 0.042200
Solubility(mol/l): 0.000173
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.024400
Solubility(mol/l): 0.000100
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000290
Solubility(mol/l): 0.000001
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: -5.25
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: 2.15
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
82552021

CC(c1n[nH]c(n1)CCc1ccc(c(c1)N)C)C
Physiochemical Properties
Formula: C14H20N4
Mol.Weight: 244.34
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.43
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 74.59
TPSA: 67.59


Lipophilicity
LogPo/w(iLOGP): 2.04
LogPo/w(XLOGP3): 3.08
LogPo/w(WLOGP): 2.61

LogPo/w(MLOGP):2.22
LogPo/w(SILICOS-IT): 3.46
Consensus LogPo/w:2.68

Water solubility
ESOL
LogS: -3.48
Solubility(mg/ml): 0.080300
Solubility(mol/l): 0.000328
Class: Soluble

Ali
LogS: -4.17
Solubility(mg/ml): 0.016600
Solubility(mol/l): 0.000068
Class: Moderately soluble

SilicosIT
LogS: -5.05
Solubility(mg/ml): 0.002190
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: -5.60
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: 2.53
83364906

Cc1[nH+][nH]c(c1)NCc1cccc2c1cccc2
Physiochemical Properties
Formula: C15H16N3
Mol.Weight: 238.31
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 75.75
TPSA: 41.96


Lipophilicity
LogPo/w(iLOGP): 2.15
LogPo/w(XLOGP3): 3.68
LogPo/w(WLOGP): 2.56

LogPo/w(MLOGP):2.73
LogPo/w(SILICOS-IT): 3.59
Consensus LogPo/w:2.94

Water solubility
ESOL
LogS: -4.05
Solubility(mg/ml): 0.021000
Solubility(mol/l): 0.000088
Class: Moderately soluble

Ali
LogS: -4.25
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000056
Class: Moderately soluble

SilicosIT
LogS: -6.28
Solubility(mg/ml): 0.000126
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.14
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: 1.93
49429910

O=C(C(C)C)NCCCn1ccc2c1cccc2
Physiochemical Properties
Formula: C15H20N2O
Mol.Weight: 244.33
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.40
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 1
MR: 75.04
TPSA: 34.03


Lipophilicity
LogPo/w(iLOGP): 2.75
LogPo/w(XLOGP3): 3.42
LogPo/w(WLOGP): 2.80

LogPo/w(MLOGP):2.07
LogPo/w(SILICOS-IT): 2.65
Consensus LogPo/w:2.74

Water solubility
ESOL
LogS: -3.48
Solubility(mg/ml): 0.080300
Solubility(mol/l): 0.000329
Class: Soluble

Ali
LogS: -3.81
Solubility(mg/ml): 0.037400
Solubility(mol/l): 0.000153
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007690
Solubility(mol/l): 0.000032
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.36
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: 1.72
89219769

N#Cc1ccc2c(n1)cnn2c1ccc(cc1)F
Physiochemical Properties
Formula: C13H7FN4
Mol.Weight: 238.22
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 4
H-bond donors: 0
MR: 63.54
TPSA: 54.50


Lipophilicity
LogPo/w(iLOGP): 2.19
LogPo/w(XLOGP3): 2.40
LogPo/w(WLOGP): 2.85

LogPo/w(MLOGP):1.81
LogPo/w(SILICOS-IT): 2.35
Consensus LogPo/w:2.32

Water solubility
ESOL
LogS: -3.38
Solubility(mg/ml): 0.099400
Solubility(mol/l): 0.000417
Class: Soluble

Ali
LogS: -3.19
Solubility(mg/ml): 0.155000
Solubility(mol/l): 0.000651
Class: Soluble

SilicosIT
LogS: -4.60
Solubility(mg/ml): 0.005960
Solubility(mol/l): 0.000025
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: -6.05
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: 2.08
54936531

Cc1nccc(n1)NCc1cccc2c1cccc2
Physiochemical Properties
Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:16
Fraction Csp3: 0.12
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 78.30
TPSA: 37.81


Lipophilicity
LogPo/w(iLOGP): 2.62
LogPo/w(XLOGP3): 3.66
LogPo/w(WLOGP): 3.21

LogPo/w(MLOGP):2.53
LogPo/w(SILICOS-IT): 3.52
Consensus LogPo/w:3.11

Water solubility
ESOL
LogS: -4.12
Solubility(mg/ml): 0.019100
Solubility(mol/l): 0.000076
Class: Moderately soluble

Ali
LogS: -4.14
Solubility(mg/ml): 0.017900
Solubility(mol/l): 0.000072
Class: Moderately soluble

SilicosIT
LogS: -6.69
Solubility(mg/ml): 0.000050
Solubility(mol/l): 0.000000
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.22
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: 1.91
97031983

O=C([C@@H]1CCn2c(C1)cnc2)/N=c\1/[nH]cc([nH]1)C
Physiochemical Properties
Formula: C12H15N5O
Mol.Weight: 245.28
Heavy atoms: 18
Aromatic heavy atoms:10
Fraction Csp3: 0.42
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 2
MR: 65.58
TPSA: 78.83


Lipophilicity
LogPo/w(iLOGP): 1.31
LogPo/w(XLOGP3): -0.30
LogPo/w(WLOGP): 0.54

LogPo/w(MLOGP):-0.34
LogPo/w(SILICOS-IT): 2.10
Consensus LogPo/w:0.66

Water solubility
ESOL
LogS: -1.45
Solubility(mg/ml): 8.690000
Solubility(mol/l): 0.035400
Class: Very soluble

Ali
LogS: -0.90
Solubility(mg/ml): 9.999999
Solubility(mol/l): 0.127000
Class: Very soluble

SilicosIT
LogS: -3.04
Solubility(mg/ml): 0.225000
Solubility(mol/l): 0.000918
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: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 3.39
4101191

CSc1cccc(c1)NC(=O)Cn1cccc1
Physiochemical Properties
Formula: C13H14N2OS
Mol.Weight: 246.33
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.15
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 1
MR: 71.25
TPSA: 59.33


Lipophilicity
LogPo/w(iLOGP): 2.32
LogPo/w(XLOGP3): 2.71
LogPo/w(WLOGP): 2.66

LogPo/w(MLOGP):1.78
LogPo/w(SILICOS-IT): 2.01
Consensus LogPo/w:2.30

Water solubility
ESOL
LogS: -3.22
Solubility(mg/ml): 0.147000
Solubility(mol/l): 0.000598
Class: Soluble

Ali
LogS: -3.61
Solubility(mg/ml): 0.060600
Solubility(mol/l): 0.000246
Class: Soluble

SilicosIT
LogS: -4.21
Solubility(mg/ml): 0.015300
Solubility(mol/l): 0.000062
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: -5.88
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: 2.22
5685894

O=C(c1n[nH]cn1)Nc1ccc(cc1)C(=O)C
Physiochemical Properties
Formula: C11H10N4O2
Mol.Weight: 230.22
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 60.79
TPSA: 87.74


Lipophilicity
LogPo/w(iLOGP): 0.85
LogPo/w(XLOGP3): 0.84
LogPo/w(WLOGP): 1.07

LogPo/w(MLOGP):-0.13
LogPo/w(SILICOS-IT): 1.43
Consensus LogPo/w:0.81

Water solubility
ESOL
LogS: -2.01
Solubility(mg/ml): 2.240000
Solubility(mol/l): 0.009740
Class: Soluble

Ali
LogS: -2.27
Solubility(mg/ml): 1.250000
Solubility(mol/l): 0.005430
Class: Soluble

SilicosIT
LogS: -3.72
Solubility(mg/ml): 0.043500
Solubility(mol/l): 0.000189
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: 1.77
6207084

O=C(Nc1ccccc1)NCc1cccc(c1)C
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.13
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 73.40
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.76
LogPo/w(XLOGP3): 2.79
LogPo/w(WLOGP): 2.97

LogPo/w(MLOGP):3.19
LogPo/w(SILICOS-IT): 2.67
Consensus LogPo/w:2.88

Water solubility
ESOL
LogS: -3.25
Solubility(mg/ml): 0.135000
Solubility(mol/l): 0.000561
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.118000
Solubility(mol/l): 0.000490
Class: Soluble

SilicosIT
LogS: -5.76
Solubility(mg/ml): 0.000413
Solubility(mol/l): 0.000002
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.78
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
36763886

Cc1noc(c1)C(=O)N1CCOc2c1cccc2
Physiochemical Properties
Formula: C13H12N2O3
Mol.Weight: 244.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 2
H-bond acceptors: 4
H-bond donors: 0
MR: 67.90
TPSA: 55.57


Lipophilicity
LogPo/w(iLOGP): 2.30
LogPo/w(XLOGP3): 1.87
LogPo/w(WLOGP): 1.64

LogPo/w(MLOGP):1.18
LogPo/w(SILICOS-IT): 1.99
Consensus LogPo/w:1.80

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001400
Class: Soluble

Ali
LogS: -2.66
Solubility(mg/ml): 0.536000
Solubility(mol/l): 0.002190
Class: Soluble

SilicosIT
LogS: -3.73
Solubility(mg/ml): 0.045900
Solubility(mol/l): 0.000188
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: -6.46
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: 2.58
49315347

O=C(c1cnns1)NCC#Cc1ccccc1
Physiochemical Properties
Formula: C12H9N3OS
Mol.Weight: 243.28
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 3
H-bond donors: 1
MR: 65.17
TPSA: 83.12


Lipophilicity
LogPo/w(iLOGP): 2.57
LogPo/w(XLOGP3): 1.94
LogPo/w(WLOGP): 1.40

LogPo/w(MLOGP):1.12
LogPo/w(SILICOS-IT): 2.90
Consensus LogPo/w:1.99

Water solubility
ESOL
LogS: -2.85
Solubility(mg/ml): 0.343000
Solubility(mol/l): 0.001410
Class: Soluble

Ali
LogS: -3.31
Solubility(mg/ml): 0.119000
Solubility(mol/l): 0.000490
Class: Soluble

SilicosIT
LogS: -3.93
Solubility(mg/ml): 0.028400
Solubility(mol/l): 0.000117
Class: Soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: Yes
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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.90
26421063

COC(=O)c1noc(c1)c1cc2c(o1)cccc2
Physiochemical Properties
Formula: C13H9NO4
Mol.Weight: 243.21
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 5
H-bond donors: 0
MR: 62.99
TPSA: 65.47


Lipophilicity
LogPo/w(iLOGP): 2.56
LogPo/w(XLOGP3): 2.66
LogPo/w(WLOGP): 2.87

LogPo/w(MLOGP):1.16
LogPo/w(SILICOS-IT): 2.70
Consensus LogPo/w:2.39

Water solubility
ESOL
LogS: -3.40
Solubility(mg/ml): 0.096500
Solubility(mol/l): 0.000397
Class: Soluble

Ali
LogS: -3.69
Solubility(mg/ml): 0.050100
Solubility(mol/l): 0.000206
Class: Soluble

SilicosIT
LogS: -4.73
Solubility(mg/ml): 0.004550
Solubility(mol/l): 0.000019
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: -5.90
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: 3.16
37100427

c1ccc2c(c1)CC[C@H]2Nc1cccc2c1[nH]nc2
Physiochemical Properties
Formula: C16H15N3
Mol.Weight: 249.31
Heavy atoms: 19
Aromatic heavy atoms:15
Fraction Csp3: 0.19
Rotatable bonds: 2
H-bond acceptors: 1
H-bond donors: 2
MR: 77.55
TPSA: 40.71


Lipophilicity
LogPo/w(iLOGP): 1.93
LogPo/w(XLOGP3): 3.46
LogPo/w(WLOGP): 3.15

LogPo/w(MLOGP):2.84
LogPo/w(SILICOS-IT): 3.46
Consensus LogPo/w:2.97

Water solubility
ESOL
LogS: -4.02
Solubility(mg/ml): 0.023900
Solubility(mol/l): 0.000096
Class: Moderately soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.025100
Solubility(mol/l): 0.000101
Class: Soluble

SilicosIT
LogS: -6.08
Solubility(mg/ml): 0.000205
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.36
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: 2.60
52580733

c1ccc(cc1)CNCc1nc2c([nH]1)cccc2
Physiochemical Properties
Formula: C15H15N3
Mol.Weight: 237.30
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 73.16
TPSA: 40.71


Lipophilicity
LogPo/w(iLOGP): 2.13
LogPo/w(XLOGP3): 2.48
LogPo/w(WLOGP): 2.55

LogPo/w(MLOGP):2.18
LogPo/w(SILICOS-IT): 3.46
Consensus LogPo/w:2.56

Water solubility
ESOL
LogS: -3.23
Solubility(mg/ml): 0.141000
Solubility(mol/l): 0.000594
Class: Soluble

Ali
LogS: -2.98
Solubility(mg/ml): 0.249000
Solubility(mol/l): 0.001050
Class: Soluble

SilicosIT
LogS: -6.30
Solubility(mg/ml): 0.000120
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.99
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: 1.71
75847195

N#Cc1nnc(n1c1ccccc1)c1ccccc1
Physiochemical Properties
Formula: C15H10N4
Mol.Weight: 246.27
Heavy atoms: 19
Aromatic heavy atoms:17
Fraction Csp3: 0.00
Rotatable bonds: 2
H-bond acceptors: 3
H-bond donors: 0
MR: 71.51
TPSA: 54.50


Lipophilicity
LogPo/w(iLOGP): 2.19
LogPo/w(XLOGP3): 2.80
LogPo/w(WLOGP): 2.81

LogPo/w(MLOGP):2.44
LogPo/w(SILICOS-IT): 2.48
Consensus LogPo/w:2.54

Water solubility
ESOL
LogS: -3.66
Solubility(mg/ml): 0.053800
Solubility(mol/l): 0.000218
Class: Soluble

Ali
LogS: -3.60
Solubility(mg/ml): 0.061700
Solubility(mol/l): 0.000250
Class: Soluble

SilicosIT
LogS: -5.16
Solubility(mg/ml): 0.001690
Solubility(mol/l): 0.000007
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: -5.81
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: 2.40
51814125

C[C@@H](c1ccncc1)NCC#Cc1ccccc1
Physiochemical Properties
Formula: C16H16N2
Mol.Weight: 236.31
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.19
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 73.88
TPSA: 24.92


Lipophilicity
LogPo/w(iLOGP): 2.92
LogPo/w(XLOGP3): 2.51
LogPo/w(WLOGP): 2.54

LogPo/w(MLOGP):2.45
LogPo/w(SILICOS-IT): 3.49
Consensus LogPo/w:2.78

Water solubility
ESOL
LogS: -3.18
Solubility(mg/ml): 0.155000
Solubility(mol/l): 0.000658
Class: Soluble

Ali
LogS: -2.68
Solubility(mg/ml): 0.495000
Solubility(mol/l): 0.002090
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000707
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
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: 1
Leadlikeness: 1
Synthetic Accessibility: 2.82
83364907

Cc1[nH+][nH]c(c1)NCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C15H16N3
Mol.Weight: 238.31
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.13
Rotatable bonds: 3
H-bond acceptors: 0
H-bond donors: 3
MR: 75.75
TPSA: 41.96


Lipophilicity
LogPo/w(iLOGP): 2.09
LogPo/w(XLOGP3): 3.68
LogPo/w(WLOGP): 2.56

LogPo/w(MLOGP):2.73
LogPo/w(SILICOS-IT): 3.59
Consensus LogPo/w:2.93

Water solubility
ESOL
LogS: -4.05
Solubility(mg/ml): 0.021000
Solubility(mol/l): 0.000088
Class: Moderately soluble

Ali
LogS: -4.25
Solubility(mg/ml): 0.013400
Solubility(mol/l): 0.000056
Class: Moderately soluble

SilicosIT
LogS: -6.28
Solubility(mg/ml): 0.000126
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: Yes
Log Kp: -5.14
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: 1.93
19777297

Cc1c(OCCNc2cccc[nH+]2)cccc1C
Physiochemical Properties
Formula: C15H19N2O
Mol.Weight: 243.32
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.27
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 75.19
TPSA: 35.40


Lipophilicity
LogPo/w(iLOGP): 2.78
LogPo/w(XLOGP3): 3.57
LogPo/w(WLOGP): 2.42

LogPo/w(MLOGP):2.34
LogPo/w(SILICOS-IT): 3.40
Consensus LogPo/w:2.90

Water solubility
ESOL
LogS: -3.76
Solubility(mg/ml): 0.042200
Solubility(mol/l): 0.000173
Class: Soluble

Ali
LogS: -4.00
Solubility(mg/ml): 0.024400
Solubility(mol/l): 0.000100
Class: Soluble

SilicosIT
LogS: -5.92
Solubility(mg/ml): 0.000290
Solubility(mol/l): 0.000001
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: -5.25
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: 2.15
20282962

CN(c1ccc(cc1)CNC(=O)n1cncc1)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 1
MR: 70.38
TPSA: 50.16


Lipophilicity
LogPo/w(iLOGP): 2.13
LogPo/w(XLOGP3): 1.34
LogPo/w(WLOGP): 1.56

LogPo/w(MLOGP):1.32
LogPo/w(SILICOS-IT): 0.51
Consensus LogPo/w:1.37

Water solubility
ESOL
LogS: -2.32
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004770
Class: Soluble

Ali
LogS: -2.00
Solubility(mg/ml): 2.470000
Solubility(mol/l): 0.010100
Class: Very soluble

SilicosIT
LogS: -3.45
Solubility(mg/ml): 0.086900
Solubility(mol/l): 0.000356
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: -6.84
Druglikeness
Lipinski: 0
Ghose: 0
Veber: 0
Egan: 0
Muegge: 0
Bioavalability Score: 0.55

Medicinal Chemistry
PAINS: 2
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.04
33975895

n1cnc([nH]1)SCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C13H11N3S
Mol.Weight: 241.31
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.10
TPSA: 66.87


Lipophilicity
LogPo/w(iLOGP): 1.85
LogPo/w(XLOGP3): 3.57
LogPo/w(WLOGP): 3.10

LogPo/w(MLOGP):2.61
LogPo/w(SILICOS-IT): 3.44
Consensus LogPo/w:2.91

Water solubility
ESOL
LogS: -4.04
Solubility(mg/ml): 0.022000
Solubility(mol/l): 0.000091
Class: Moderately soluble

Ali
LogS: -4.66
Solubility(mg/ml): 0.005280
Solubility(mol/l): 0.000022
Class: Moderately soluble

SilicosIT
LogS: -5.58
Solubility(mg/ml): 0.000639
Solubility(mol/l): 0.000003
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: -5.24
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: 2.30
97024358

OCCNC(=O)c1[nH]nc(c1)c1ccc(cc1)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: 3
MR: 67.95
TPSA: 78.01


Lipophilicity
LogPo/w(iLOGP): 1.09
LogPo/w(XLOGP3): 1.17
LogPo/w(WLOGP): 1.11

LogPo/w(MLOGP):0.64
LogPo/w(SILICOS-IT): 2.30
Consensus LogPo/w:1.26

Water solubility
ESOL
LogS: -2.22
Solubility(mg/ml): 1.480000
Solubility(mol/l): 0.006030
Class: Soluble

Ali
LogS: -2.40
Solubility(mg/ml): 0.969000
Solubility(mol/l): 0.003950
Class: Soluble

SilicosIT
LogS: -4.38
Solubility(mg/ml): 0.010200
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: -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: 2.30
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
78404480

CCCCn1c(cc(c1CC)C#N)C(=O)C
Physiochemical Properties
Formula: C13H18N2O
Mol.Weight: 218.29
Heavy atoms: 16
Aromatic heavy atoms:5
Fraction Csp3: 0.54
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 0
MR: 64.80
TPSA: 45.79


Lipophilicity
LogPo/w(iLOGP): 2.82
LogPo/w(XLOGP3): 2.42
LogPo/w(WLOGP): 2.92

LogPo/w(MLOGP):1.00
LogPo/w(SILICOS-IT): 3.10
Consensus LogPo/w:2.45

Water solubility
ESOL
LogS: -2.62
Solubility(mg/ml): 0.525000
Solubility(mol/l): 0.002400
Class: Soluble

Ali
LogS: -3.02
Solubility(mg/ml): 0.207000
Solubility(mol/l): 0.000946
Class: Soluble

SilicosIT
LogS: -3.60
Solubility(mg/ml): 0.054200
Solubility(mol/l): 0.000248
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: -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: 2.26
20048588

CC[C@H](NC(=O)CNc1ccc2c(c1)CCC2)C
Physiochemical Properties
Formula: C15H22N2O
Mol.Weight: 246.35
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 75.41
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.63
LogPo/w(XLOGP3): 3.41
LogPo/w(WLOGP): 2.31

LogPo/w(MLOGP):2.24
LogPo/w(SILICOS-IT): 3.12
Consensus LogPo/w:2.74

Water solubility
ESOL
LogS: -3.37
Solubility(mg/ml): 0.106000
Solubility(mol/l): 0.000430
Class: Soluble

Ali
LogS: -3.95
Solubility(mg/ml): 0.027400
Solubility(mol/l): 0.000111
Class: Soluble

SilicosIT
LogS: -4.92
Solubility(mg/ml): 0.002980
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: Yes
CYP3A4: No
Log Kp: -5.38
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: 2.53
78520022

O=C(N[C@@H]1CCC[C@@H]1C)NCc1cccc(c1)C
Physiochemical Properties
Formula: C15H22N2O
Mol.Weight: 246.35
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.53
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 74.10
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.69
LogPo/w(XLOGP3): 2.93
LogPo/w(WLOGP): 2.83

LogPo/w(MLOGP):2.78
LogPo/w(SILICOS-IT): 2.60
Consensus LogPo/w:2.77

Water solubility
ESOL
LogS: -3.13
Solubility(mg/ml): 0.183000
Solubility(mol/l): 0.000741
Class: Soluble

Ali
LogS: -3.46
Solubility(mg/ml): 0.086300
Solubility(mol/l): 0.000350
Class: Soluble

SilicosIT
LogS: -4.56
Solubility(mg/ml): 0.006770
Solubility(mol/l): 0.000028
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.72
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: 2.62
45593209

O=C(Nc1ccncc1)NCc1cccc(c1)F
Physiochemical Properties
Formula: C13H12FN3O
Mol.Weight: 245.25
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.08
Rotatable bonds: 5
H-bond acceptors: 3
H-bond donors: 2
MR: 66.19
TPSA: 54.02


Lipophilicity
LogPo/w(iLOGP): 2.03
LogPo/w(XLOGP3): 1.45
LogPo/w(WLOGP): 2.62

LogPo/w(MLOGP):1.83
LogPo/w(SILICOS-IT): 2.03
Consensus LogPo/w:1.99

Water solubility
ESOL
LogS: -2.44
Solubility(mg/ml): 0.896000
Solubility(mol/l): 0.003650
Class: Soluble

Ali
LogS: -2.19
Solubility(mg/ml): 1.580000
Solubility(mol/l): 0.006450
Class: Soluble

SilicosIT
LogS: -5.28
Solubility(mg/ml): 0.001280
Solubility(mol/l): 0.000005
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: -6.77
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: 1.84
48572256

COc1cccc(c1)OCC(=O)Nc1[n-]ncn1
Physiochemical Properties
Formula: C11H11N4O3
Mol.Weight: 247.23
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 6
H-bond acceptors: 6
H-bond donors: 1
MR: 62.17
TPSA: 86.23


Lipophilicity
LogPo/w(iLOGP): 0.19
LogPo/w(XLOGP3): 1.17
LogPo/w(WLOGP): 0.27

LogPo/w(MLOGP):0.23
LogPo/w(SILICOS-IT): 0.97
Consensus LogPo/w:0.57

Water solubility
ESOL
LogS: -2.17
Solubility(mg/ml): 1.690000
Solubility(mol/l): 0.006820
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.656000
Solubility(mol/l): 0.002650
Class: Soluble

SilicosIT
LogS: -3.66
Solubility(mg/ml): 0.054200
Solubility(mol/l): 0.000219
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: 0.56

Medicinal Chemistry
PAINS: 0
Brenk: 0
Leadlikeness: 1
Synthetic Accessibility: 2.27
83353380

n1cnc([nH]1)NCc1ccc2c(c1)cccc2
Physiochemical Properties
Formula: C13H12N4
Mol.Weight: 224.26
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 2
MR: 67.68
TPSA: 53.60


Lipophilicity
LogPo/w(iLOGP): 1.43
LogPo/w(XLOGP3): 3.05
LogPo/w(WLOGP): 2.23

LogPo/w(MLOGP):2.17
LogPo/w(SILICOS-IT): 2.56
Consensus LogPo/w:2.29

Water solubility
ESOL
LogS: -3.61
Solubility(mg/ml): 0.055400
Solubility(mol/l): 0.000247
Class: Soluble

Ali
LogS: -3.84
Solubility(mg/ml): 0.032300
Solubility(mol/l): 0.000144
Class: Soluble

SilicosIT
LogS: -5.52
Solubility(mg/ml): 0.000679
Solubility(mol/l): 0.000003
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: -5.50
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
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
83372936

Cc1onc(c1)NCc1csc2c1cccc2
Physiochemical Properties
Formula: C13H12N2OS
Mol.Weight: 244.31
Heavy atoms: 17
Aromatic heavy atoms:14
Fraction Csp3: 0.15
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.64
TPSA: 66.30


Lipophilicity
LogPo/w(iLOGP): 2.79
LogPo/w(XLOGP3): 3.60
LogPo/w(WLOGP): 3.47

LogPo/w(MLOGP):2.51
LogPo/w(SILICOS-IT): 4.11
Consensus LogPo/w:3.30

Water solubility
ESOL
LogS: -4.03
Solubility(mg/ml): 0.022600
Solubility(mol/l): 0.000092
Class: Moderately soluble

Ali
LogS: -4.68
Solubility(mg/ml): 0.005110
Solubility(mol/l): 0.000021
Class: Moderately soluble

SilicosIT
LogS: -5.55
Solubility(mg/ml): 0.000689
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: No
CYP3A4: Yes
Log Kp: -5.23
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: 2.65
18115100

O=C(CSc1ncn[nH]1)NCc1ccccc1
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.18
Rotatable bonds: 6
H-bond acceptors: 3
H-bond donors: 2
MR: 65.21
TPSA: 95.97


Lipophilicity
LogPo/w(iLOGP): 0.88
LogPo/w(XLOGP3): 1.67
LogPo/w(WLOGP): 1.06

LogPo/w(MLOGP):0.90
LogPo/w(SILICOS-IT): 1.86
Consensus LogPo/w:1.27

Water solubility
ESOL
LogS: -2.51
Solubility(mg/ml): 0.760000
Solubility(mol/l): 0.003060
Class: Soluble

Ali
LogS: -3.30
Solubility(mg/ml): 0.125000
Solubility(mol/l): 0.000502
Class: Soluble

SilicosIT
LogS: -4.31
Solubility(mg/ml): 0.012300
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: -6.63
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
34426686

N#Cc1ccc2c(c1)ccn2c1ccc(cc1)F
Physiochemical Properties
Formula: C15H9FN2
Mol.Weight: 236.24
Heavy atoms: 18
Aromatic heavy atoms:15
Fraction Csp3: 0.00
Rotatable bonds: 1
H-bond acceptors: 2
H-bond donors: 0
MR: 67.95
TPSA: 28.72


Lipophilicity
LogPo/w(iLOGP): 2.63
LogPo/w(XLOGP3): 3.48
LogPo/w(WLOGP): 4.06

LogPo/w(MLOGP):2.97
LogPo/w(SILICOS-IT): 3.44
Consensus LogPo/w:3.32

Water solubility
ESOL
LogS: -4.05
Solubility(mg/ml): 0.021200
Solubility(mol/l): 0.000090
Class: Moderately soluble

Ali
LogS: -3.77
Solubility(mg/ml): 0.040500
Solubility(mol/l): 0.000172
Class: Soluble

SilicosIT
LogS: -5.35
Solubility(mg/ml): 0.001060
Solubility(mol/l): 0.000005
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
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: 1.76
3176387

n1cnc([nH]1)SCc1cccc2c1cccc2
Physiochemical Properties
Formula: C13H11N3S
Mol.Weight: 241.31
Heavy atoms: 17
Aromatic heavy atoms:15
Fraction Csp3: 0.08
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 70.10
TPSA: 66.87


Lipophilicity
LogPo/w(iLOGP): 1.93
LogPo/w(XLOGP3): 3.57
LogPo/w(WLOGP): 3.10

LogPo/w(MLOGP):2.61
LogPo/w(SILICOS-IT): 3.44
Consensus LogPo/w:2.93

Water solubility
ESOL
LogS: -4.04
Solubility(mg/ml): 0.022000
Solubility(mol/l): 0.000091
Class: Moderately soluble

Ali
LogS: -4.66
Solubility(mg/ml): 0.005280
Solubility(mol/l): 0.000022
Class: Moderately soluble

SilicosIT
LogS: -5.58
Solubility(mg/ml): 0.000639
Solubility(mol/l): 0.000003
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: -5.24
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: 2.30
44454073

COc1cccc(c1)C(=O)NCc1onc(n1)C
Physiochemical Properties
Formula: C12H13N3O3
Mol.Weight: 247.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 5
H-bond donors: 1
MR: 63.24
TPSA: 77.25


Lipophilicity
LogPo/w(iLOGP): 2.59
LogPo/w(XLOGP3): 1.32
LogPo/w(WLOGP): 1.16

LogPo/w(MLOGP):0.23
LogPo/w(SILICOS-IT): 1.78
Consensus LogPo/w:1.42

Water solubility
ESOL
LogS: -2.33
Solubility(mg/ml): 1.170000
Solubility(mol/l): 0.004710
Class: Soluble

Ali
LogS: -2.54
Solubility(mg/ml): 0.708000
Solubility(mol/l): 0.002860
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: -6.87
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: 2.32
44454461

O=C(NCc1onc(n1)C)NCc1ccccc1
Physiochemical Properties
Formula: C12H14N4O2
Mol.Weight: 246.27
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 2
MR: 64.52
TPSA: 80.05


Lipophilicity
LogPo/w(iLOGP): 2.00
LogPo/w(XLOGP3): 1.01
LogPo/w(WLOGP): 1.07

LogPo/w(MLOGP):0.51
LogPo/w(SILICOS-IT): 1.33
Consensus LogPo/w:1.19

Water solubility
ESOL
LogS: -2.06
Solubility(mg/ml): 2.150000
Solubility(mol/l): 0.008720
Class: Soluble

Ali
LogS: -2.28
Solubility(mg/ml): 1.290000
Solubility(mol/l): 0.005240
Class: Soluble

SilicosIT
LogS: -4.64
Solubility(mg/ml): 0.005670
Solubility(mol/l): 0.000023
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: -7.09
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: 2.52
49819955

N#CCCC(=O)Oc1cccc2c1cccc2
Physiochemical Properties
Formula: C14H11NO2
Mol.Weight: 225.24
Heavy atoms: 17
Aromatic heavy atoms:10
Fraction Csp3: 0.14
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 0
MR: 64.81
TPSA: 50.09


Lipophilicity
LogPo/w(iLOGP): 2.04
LogPo/w(XLOGP3): 2.40
LogPo/w(WLOGP): 3.05

LogPo/w(MLOGP):2.49
LogPo/w(SILICOS-IT): 3.07
Consensus LogPo/w:2.61

Water solubility
ESOL
LogS: -2.92
Solubility(mg/ml): 0.271000
Solubility(mol/l): 0.001200
Class: Soluble

Ali
LogS: -3.09
Solubility(mg/ml): 0.182000
Solubility(mol/l): 0.000806
Class: Soluble

SilicosIT
LogS: -4.67
Solubility(mg/ml): 0.004870
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: -5.97
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: 1.91
37748396

N#Cc1ccc(cc1)CNC1Cc2c(C1)cccc2
Physiochemical Properties
Formula: C17H16N2
Mol.Weight: 248.32
Heavy atoms: 19
Aromatic heavy atoms:12
Fraction Csp3: 0.24
Rotatable bonds: 3
H-bond acceptors: 2
H-bond donors: 1
MR: 75.88
TPSA: 35.82


Lipophilicity
LogPo/w(iLOGP): 2.86
LogPo/w(XLOGP3): 3.07
LogPo/w(WLOGP): 2.66

LogPo/w(MLOGP):2.69
LogPo/w(SILICOS-IT): 3.82
Consensus LogPo/w:3.02

Water solubility
ESOL
LogS: -3.58
Solubility(mg/ml): 0.064900
Solubility(mol/l): 0.000261
Class: Soluble

Ali
LogS: -3.49
Solubility(mg/ml): 0.080500
Solubility(mol/l): 0.000324
Class: Soluble

SilicosIT
LogS: -6.06
Solubility(mg/ml): 0.000215
Solubility(mol/l): 0.000001
Class: Poorly soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.64
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: 2.37
48406443

CCc1n[nH]c(n1)SCc1cc(C)cc(c1)C
Physiochemical Properties
Formula: C13H17N3S
Mol.Weight: 247.36
Heavy atoms: 17
Aromatic heavy atoms:11
Fraction Csp3: 0.38
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 72.30
TPSA: 66.87


Lipophilicity
LogPo/w(iLOGP): 2.53
LogPo/w(XLOGP3): 3.89
LogPo/w(WLOGP): 3.12

LogPo/w(MLOGP):2.40
LogPo/w(SILICOS-IT): 4.21
Consensus LogPo/w:3.23

Water solubility
ESOL
LogS: -4.04
Solubility(mg/ml): 0.022600
Solubility(mol/l): 0.000091
Class: Moderately soluble

Ali
LogS: -4.99
Solubility(mg/ml): 0.002520
Solubility(mol/l): 0.000010
Class: Moderately soluble

SilicosIT
LogS: -5.47
Solubility(mg/ml): 0.000844
Solubility(mol/l): 0.000003
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: Yes
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.05
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: 2.74
66292918

CCN(C(=O)c1noc(c1)C)c1cccc(c1)F
Physiochemical Properties
Formula: C13H13FN2O2
Mol.Weight: 248.25
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 0
MR: 65.35
TPSA: 46.34


Lipophilicity
LogPo/w(iLOGP): 2.57
LogPo/w(XLOGP3): 2.59
LogPo/w(WLOGP): 3.21

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

Water solubility
ESOL
LogS: -3.20
Solubility(mg/ml): 0.157000
Solubility(mol/l): 0.000632
Class: Soluble

Ali
LogS: -3.21
Solubility(mg/ml): 0.152000
Solubility(mol/l): 0.000614
Class: Soluble

SilicosIT
LogS: -4.50
Solubility(mg/ml): 0.007760
Solubility(mol/l): 0.000031
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: -5.98
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: 2.57
5299852

COC[C@@H](NC(=O)Nc1c[nH]c2c1cccc2)C
Physiochemical Properties
Formula: C13H17N3O2
Mol.Weight: 247.29
Heavy atoms: 18
Aromatic heavy atoms:9
Fraction Csp3: 0.31
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 3
MR: 71.31
TPSA: 66.15


Lipophilicity
LogPo/w(iLOGP): 1.84
LogPo/w(XLOGP3): 1.34
LogPo/w(WLOGP): 2.13

LogPo/w(MLOGP):0.95
LogPo/w(SILICOS-IT): 1.71
Consensus LogPo/w:1.59

Water solubility
ESOL
LogS: -2.19
Solubility(mg/ml): 1.590000
Solubility(mol/l): 0.006440
Class: Soluble

Ali
LogS: -2.33
Solubility(mg/ml): 1.150000
Solubility(mol/l): 0.004670
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: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: No
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.86
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: 2.80
45112561

O=C(NCc1ccco1)NCc1cccc(c1)C
Physiochemical Properties
Formula: C14H16N2O2
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.21
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 2
MR: 68.93
TPSA: 54.27


Lipophilicity
LogPo/w(iLOGP): 2.59
LogPo/w(XLOGP3): 1.82
LogPo/w(WLOGP): 2.28

LogPo/w(MLOGP):1.47
LogPo/w(SILICOS-IT): 2.42
Consensus LogPo/w:2.12

Water solubility
ESOL
LogS: -2.56
Solubility(mg/ml): 0.677000
Solubility(mol/l): 0.002770
Class: Soluble

Ali
LogS: -2.58
Solubility(mg/ml): 0.643000
Solubility(mol/l): 0.002630
Class: Soluble

SilicosIT
LogS: -5.38
Solubility(mg/ml): 0.001010
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: No
Log Kp: -6.50
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
65466235

Fc1cccc(c1)NC(=O)c1[nH]nc(n1)C1CC1
Physiochemical Properties
Formula: C12H11FN4O
Mol.Weight: 246.24
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.25
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 63.02
TPSA: 70.67


Lipophilicity
LogPo/w(iLOGP): 1.50
LogPo/w(XLOGP3): 1.83
LogPo/w(WLOGP): 2.24

LogPo/w(MLOGP):1.86
LogPo/w(SILICOS-IT): 2.44
Consensus LogPo/w:1.97

Water solubility
ESOL
LogS: -2.71
Solubility(mg/ml): 0.483000
Solubility(mol/l): 0.001960
Class: Soluble

Ali
LogS: -2.93
Solubility(mg/ml): 0.286000
Solubility(mol/l): 0.001160
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: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: No
Log Kp: -6.50
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: 2.39
49377207

N#CCCN(C(=O)c1csc(n1)C)CCC#N
Physiochemical Properties
Formula: C11H12N4OS
Mol.Weight: 248.30
Heavy atoms: 17
Aromatic heavy atoms:5
Fraction Csp3: 0.45
Rotatable bonds: 6
H-bond acceptors: 4
H-bond donors: 0
MR: 63.70
TPSA: 109.02


Lipophilicity
LogPo/w(iLOGP): 1.95
LogPo/w(XLOGP3): 0.53
LogPo/w(WLOGP): 1.72

LogPo/w(MLOGP):-0.64
LogPo/w(SILICOS-IT): 2.42
Consensus LogPo/w:1.20

Water solubility
ESOL
LogS: -1.54
Solubility(mg/ml): 7.240000
Solubility(mol/l): 0.029200
Class: Very soluble

Ali
LogS: -2.39
Solubility(mg/ml): 1.010000
Solubility(mol/l): 0.004070
Class: Soluble

SilicosIT
LogS: -2.76
Solubility(mg/ml): 0.428000
Solubility(mol/l): 0.001720
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: -7.44
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: 2.58
20316890

C=CCNC(=O)[C@@H](Nc1ccc2c(c1)CCC2)C
Physiochemical Properties
Formula: C15H20N2O
Mol.Weight: 244.33
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.40
Rotatable bonds: 6
H-bond acceptors: 1
H-bond donors: 2
MR: 74.94
TPSA: 41.13


Lipophilicity
LogPo/w(iLOGP): 2.57
LogPo/w(XLOGP3): 3.13
LogPo/w(WLOGP): 2.09

LogPo/w(MLOGP):2.15
LogPo/w(SILICOS-IT): 3.11
Consensus LogPo/w:2.61

Water solubility
ESOL
LogS: -3.18
Solubility(mg/ml): 0.162000
Solubility(mol/l): 0.000665
Class: Soluble

Ali
LogS: -3.66
Solubility(mg/ml): 0.053100
Solubility(mol/l): 0.000217
Class: Soluble

SilicosIT
LogS: -4.57
Solubility(mg/ml): 0.006550
Solubility(mol/l): 0.000027
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
CYP3A4: No
Log Kp: -5.57
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: 2.60
40734823

Oc1ccc(cc1)CC[NH2+]Cc1cccc(c1)C
Physiochemical Properties
Formula: C16H20NO
Mol.Weight: 242.34
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.25
Rotatable bonds: 5
H-bond acceptors: 1
H-bond donors: 2
MR: 76.56
TPSA: 36.84


Lipophilicity
LogPo/w(iLOGP): 2.85
LogPo/w(XLOGP3): 3.26
LogPo/w(WLOGP): 1.85

LogPo/w(MLOGP):-0.50
LogPo/w(SILICOS-IT): 3.81
Consensus LogPo/w:2.25

Water solubility
ESOL
LogS: -3.56
Solubility(mg/ml): 0.066800
Solubility(mol/l): 0.000276
Class: Soluble

Ali
LogS: -3.71
Solubility(mg/ml): 0.047500
Solubility(mol/l): 0.000196
Class: Soluble

SilicosIT
LogS: -6.00
Solubility(mg/ml): 0.000243
Solubility(mol/l): 0.000001
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: -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: 1.54
48870068

O=C(Nc1cc(nn1C)C)Nc1ccc(cc1)C
Physiochemical Properties
Formula: C13H16N4O
Mol.Weight: 244.29
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.23
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 2
MR: 72.14
TPSA: 58.95


Lipophilicity
LogPo/w(iLOGP): 2.32
LogPo/w(XLOGP3): 1.89
LogPo/w(WLOGP): 2.30

LogPo/w(MLOGP):2.13
LogPo/w(SILICOS-IT): 1.22
Consensus LogPo/w:1.97

Water solubility
ESOL
LogS: -2.73
Solubility(mg/ml): 0.451000
Solubility(mol/l): 0.001850
Class: Soluble

Ali
LogS: -2.75
Solubility(mg/ml): 0.434000
Solubility(mol/l): 0.001780
Class: Soluble

SilicosIT
LogS: -4.15
Solubility(mg/ml): 0.017400
Solubility(mol/l): 0.000071
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: -6.45
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: 2.32
57512145

O=C(c1cocc1)NCc1cc2c(o1)cccc2
Physiochemical Properties
Formula: C14H11NO3
Mol.Weight: 241.24
Heavy atoms: 18
Aromatic heavy atoms:14
Fraction Csp3: 0.07
Rotatable bonds: 4
H-bond acceptors: 3
H-bond donors: 1
MR: 65.96
TPSA: 55.38


Lipophilicity
LogPo/w(iLOGP): 2.34
LogPo/w(XLOGP3): 2.20
LogPo/w(WLOGP): 2.80

LogPo/w(MLOGP):1.04
LogPo/w(SILICOS-IT): 2.80
Consensus LogPo/w:2.23

Water solubility
ESOL
LogS: -3.03
Solubility(mg/ml): 0.223000
Solubility(mol/l): 0.000926
Class: Soluble

Ali
LogS: -3.00
Solubility(mg/ml): 0.243000
Solubility(mol/l): 0.001010
Class: Soluble

SilicosIT
LogS: -5.43
Solubility(mg/ml): 0.000898
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: -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: 2.67
90024959

C[C@H]1CN(c2c1cccc2)C(=O)Cc1[nH]ccc1
Physiochemical Properties
Formula: C15H16N2O
Mol.Weight: 240.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.27
Rotatable bonds: 3
H-bond acceptors: 1
H-bond donors: 1
MR: 75.09
TPSA: 36.10


Lipophilicity
LogPo/w(iLOGP): 2.20
LogPo/w(XLOGP3): 2.06
LogPo/w(WLOGP): 2.33

LogPo/w(MLOGP):2.03
LogPo/w(SILICOS-IT): 3.00
Consensus LogPo/w:2.32

Water solubility
ESOL
LogS: -2.88
Solubility(mg/ml): 0.315000
Solubility(mol/l): 0.001310
Class: Soluble

Ali
LogS: -2.45
Solubility(mg/ml): 0.859000
Solubility(mol/l): 0.003570
Class: Soluble

SilicosIT
LogS: -4.53
Solubility(mg/ml): 0.007110
Solubility(mol/l): 0.000030
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: Yes
Pgp substrate: Yes
CYP1A2 inhibitor: Yes
CYP2C19: Yes
CYP2C9: No
CYp2D6: Yes
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: 2.56
270639

CCNc1nc(Nc2ccccc2)nc(n1)C#N
Physiochemical Properties
Formula: C12H12N6
Mol.Weight: 240.26
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.17
Rotatable bonds: 4
H-bond acceptors: 4
H-bond donors: 2
MR: 68.20
TPSA: 86.52


Lipophilicity
LogPo/w(iLOGP): 2.40
LogPo/w(XLOGP3): 2.59
LogPo/w(WLOGP): 1.73

LogPo/w(MLOGP):0.46
LogPo/w(SILICOS-IT): 1.14
Consensus LogPo/w:1.66

Water solubility
ESOL
LogS: -3.19
Solubility(mg/ml): 0.155000
Solubility(mol/l): 0.000645
Class: Soluble

Ali
LogS: -4.06
Solubility(mg/ml): 0.021100
Solubility(mol/l): 0.000088
Class: Moderately soluble

SilicosIT
LogS: -4.79
Solubility(mg/ml): 0.003930
Solubility(mol/l): 0.000016
Class: Moderately soluble


Phyarmacokinetics
GI Absorption: High
BBB permeant: No
Pgp substrate: No
CYP1A2 inhibitor: Yes
CYP2C19: No
CYP2C9: No
CYp2D6: No
CYP3A4: Yes
Log Kp: -5.93
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: 2.43
27636513

C=CCNC(=O)CNC(=O)c1cc(C)cc(c1)C
Physiochemical Properties
Formula: C14H18N2O2
Mol.Weight: 246.30
Heavy atoms: 18
Aromatic heavy atoms:6
Fraction Csp3: 0.29
Rotatable bonds: 7
H-bond acceptors: 2
H-bond donors: 2
MR: 71.13
TPSA: 58.20


Lipophilicity
LogPo/w(iLOGP): 2.45
LogPo/w(XLOGP3): 1.92
LogPo/w(WLOGP): 1.34

LogPo/w(MLOGP):1.76
LogPo/w(SILICOS-IT): 2.64
Consensus LogPo/w:2.02

Water solubility
ESOL
LogS: -2.36
Solubility(mg/ml): 1.070000
Solubility(mol/l): 0.004350
Class: Soluble

Ali
LogS: -2.77
Solubility(mg/ml): 0.422000
Solubility(mol/l): 0.001710
Class: Soluble

SilicosIT
LogS: -4.43
Solubility(mg/ml): 0.009070
Solubility(mol/l): 0.000037
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: 1
Leadlikeness: 1
Synthetic Accessibility: 1.86
5946255

c1ccc(cc1)/C=C/CSc1ncn[nH]1
Physiochemical Properties
Formula: C11H11N3S
Mol.Weight: 217.29
Heavy atoms: 15
Aromatic heavy atoms:11
Fraction Csp3: 0.09
Rotatable bonds: 4
H-bond acceptors: 2
H-bond donors: 1
MR: 62.52
TPSA: 66.87


Lipophilicity
LogPo/w(iLOGP): 1.60
LogPo/w(XLOGP3): 2.97
LogPo/w(WLOGP): 2.50

LogPo/w(MLOGP):2.18
LogPo/w(SILICOS-IT): 2.93
Consensus LogPo/w:2.44

Water solubility
ESOL
LogS: -3.34
Solubility(mg/ml): 0.100000
Solubility(mol/l): 0.000460
Class: Soluble

Ali
LogS: -4.04
Solubility(mg/ml): 0.019900
Solubility(mol/l): 0.000092
Class: Moderately soluble

SilicosIT
LogS: -3.99
Solubility(mg/ml): 0.022100
Solubility(mol/l): 0.000102
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: -5.52
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: 2.51
24579311

CCCCNC(=O)c1cncn1c1ccccc1
Physiochemical Properties
Formula: C14H17N3O
Mol.Weight: 243.30
Heavy atoms: 18
Aromatic heavy atoms:11
Fraction Csp3: 0.29
Rotatable bonds: 6
H-bond acceptors: 2
H-bond donors: 1
MR: 70.98
TPSA: 46.92


Lipophilicity
LogPo/w(iLOGP): 2.51
LogPo/w(XLOGP3): 2.53
LogPo/w(WLOGP): 2.40

LogPo/w(MLOGP):1.60
LogPo/w(SILICOS-IT): 2.11
Consensus LogPo/w:2.23

Water solubility
ESOL
LogS: -3.00
Solubility(mg/ml): 0.244000
Solubility(mol/l): 0.001000
Class: Soluble

Ali
LogS: -3.16
Solubility(mg/ml): 0.168000
Solubility(mol/l): 0.000689
Class: Soluble

SilicosIT
LogS: -4.54
Solubility(mg/ml): 0.007100
Solubility(mol/l): 0.000029
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: -5.99
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
43050236

O=C(Nc1ccncc1)NCc1ccc(cc1)C
Physiochemical Properties
Formula: C14H15N3O
Mol.Weight: 241.29
Heavy atoms: 18
Aromatic heavy atoms:12
Fraction Csp3: 0.14
Rotatable bonds: 5
H-bond acceptors: 2
H-bond donors: 2
MR: 71.19
TPSA: 54.02


Lipophilicity
LogPo/w(iLOGP): 2.18
LogPo/w(XLOGP3): 1.72
LogPo/w(WLOGP): 2.37

LogPo/w(MLOGP):1.70
LogPo/w(SILICOS-IT): 2.11
Consensus LogPo/w:2.01

Water solubility
ESOL
LogS: -2.58
Solubility(mg/ml): 0.630000
Solubility(mol/l): 0.002610
Class: Soluble

Ali
LogS: -2.47
Solubility(mg/ml): 0.817000
Solubility(mol/l): 0.003380
Class: Soluble

SilicosIT
LogS: -5.39
Solubility(mg/ml): 0.000978
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: No
Log Kp: -6.55
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: 1.81