General Information
ZINC ID/ Molecule Name ZINC000049047477
Molecular Weight (Da) 456
SMILES O=C1CC2(CCSCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
Molecular Formula C24Cl2N1O2S1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000049047477
Molar Refractivity 123.27
HBA 4
HBD 0
Rotatable Bonds 2
Heavy Atoms 30
LogP 6.115
Activity (Ki) in nM 7943.282
Polar Surface Area (PSA) 64.49
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000049047477
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 binding1.095
Pharmacokinetic Properties
Number of aromatic heavy atoms18
Fraction csp30.25
Ilogp3.78
Xlogp36.21
Wlogp6.95
Mlogp4.77
Silicos-it log p7.24
Consensus log p5.79
Esol log s-6.89
Esol solubility (mg/ml)0.0000583
Esol solubility (mol/l)0.00000012
Esol classPoorly sol
Ali log s-7.35
Ali solubility (mg/ml)0.0000204
Ali solubility (mol/l)4.47E-08
Ali classPoorly sol
Silicos-it logsw-9.83
Silicos-it solubility (mg/ml)0.00000006
Silicos-it solubility (mol/l)1.49E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.67
Lipinski number of violations1
Ghose number of violations1
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 accessibility4.02
Pharmacokinetic Properties
Logs-7.135
Logd4.317
Logp6.299
F (20%)0.001
F (30%)0.005
Mdck1.09E-05
Ppb1.0037
Vdss0.652
Fu0.0121
Cyp1a2-inh0.78
Cyp1a2-sub0.202
Cyp2c19-inh0.644
Cyp2c19-sub0.06
Cl6.859
T120.014
H-ht0.771
Dili0.95
Roa0.096
Fdamdd0.222
Skinsen0.04
Ec0.003
Ei0.022
Respiratory0.302
Bcf3.468
Igc505.209
Lc507.375
Lc50dm6.576
Nr-ar0.048
Nr-ar-lbd0.728
Nr-ahr0.955
Nr-aromatase0.593
Nr-er0.676
Nr-er-lbd0.35
Nr-ppar-gamma0.105
Sr-are0.892
Sr-atad50.907
Sr-hse0.532
Sr-mmp0.884
Sr-p530.945
Vol432.022
Dense1.053
Flex0.067
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization1
Acute aquatic toxicity1
Toxicophores0
Qed0.418
Synth3.287
Fsp30.25
Mce-1891.8
Natural product-likeness-0.568
Alarm nmr1
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted