General Information
ZINC ID/ Molecule Name ZINC000040934058
Molecular Weight (Da) 459
SMILES Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1
Molecular Formula C29Cl1N2O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040934058
Molar Refractivity 131.852
HBA 1
HBD 1
Rotatable Bonds 5
Heavy Atoms 33
LogP 6.708
Activity (Ki) in nM 10.965
Polar Surface Area (PSA) 34.03
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040934058
Human intestinal absorption+
Caco-2-
Blood brain barrier+
P-glycoprotein inhibitior+
P-glycoprotein substrate-
Cyp3a4 substrate+
Cyp2c9 substrate+
Cyp2d6 substrate-
Cyp3a4 inhibition+
Cyp2c9 inhibition+
Cyp2c19 inhibition+
Cyp2d6 inhibition-
Cyp1a2 inhibition+
Oatp2b1 inhibitor-
Oatp1b1 inhibitor+
Oatp1b3 inhibitor+
Mate1 inhibitor-
Oct2 inhibitor-
Bsep inhibitor+
Acute oral toxicity+
Carcinogenicity (binary)-
Ames mutagenesis-
Human ether-a-go-go-related
gene inhibition		+
Biodegradation-
Glucocorticoid receptor binding+
Thyroid receptor binding-
Androgen receptor binding+
Plasma protein binding1.022
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.41
Ilogp4.64
Xlogp36.61
Wlogp6.72
Mlogp5.33
Silicos-it log p6
Consensus log p5.86
Esol log s-6.84
Esol solubility (mg/ml)0.000067
Esol solubility (mol/l)0.00000014
Esol classPoorly sol
Ali log s-7.13
Ali solubility (mg/ml)0.0000344
Ali solubility (mol/l)0.00000007
Ali classPoorly sol
Silicos-it logsw-8.71
Silicos-it solubility (mg/ml)0.0000009
Silicos-it solubility (mol/l)1.96E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.41
Lipinski number of violations1
Ghose number of violations2
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility5.71
Pharmacokinetic Properties
Logs-7.374
Logd5.194
Logp6.779
F (20%)0.021
F (30%)0.162
Mdck1.55E-05
Ppb0.9994
Vdss1.685
Fu0.0038
Cyp1a2-inh0.16
Cyp1a2-sub0.107
Cyp2c19-inh0.867
Cyp2c19-sub0.067
Cl5.476
T120.008
H-ht0.12
Dili0.38
Roa0.086
Fdamdd0.063
Skinsen0.014
Ec0.003
Ei0.011
Respiratory0.143
Bcf3.698
Igc505.278
Lc506.493
Lc50dm6.755
Nr-ar0.001
Nr-ar-lbd0.002
Nr-ahr0.048
Nr-aromatase0.738
Nr-er0.28
Nr-er-lbd0.031
Nr-ppar-gamma0.011
Sr-are0.336
Sr-atad50.002
Sr-hse0.723
Sr-mmp0.892
Sr-p530.043
Vol481.068
Dense0.952
Flex0.2
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.452
Synth3.5
Fsp30.414
Mce-1877.122
Natural product-likeness-1.118
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected