General Information
ZINC ID/ Molecule Name ZINC000013742521
Molecular Weight (Da) 395
SMILES COc1ccc(C(=O)c2c(C)n(CCN3CCSCC3)c3ccccc23)cc1
Molecular Formula C23N2O2S1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013742521
Molar Refractivity 115.129
HBA 3
HBD 0
Rotatable Bonds 6
Heavy Atoms 28
LogP 4.343
Activity (Ki) in nM 616.595
Polar Surface Area (PSA) 59.77
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013742521
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 binding0.96184676
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.35
Ilogp3.74
Xlogp34.11
Wlogp3.86
Mlogp2.7
Silicos-it log p4.71
Consensus log p3.82
Esol log s-4.88
Esol solubility (mg/ml)0.00525
Esol solubility (mol/l)0.0000133
Esol classModerately
Ali log s-5.07
Ali solubility (mg/ml)0.00335
Ali solubility (mol/l)0.00000849
Ali classModerately
Silicos-it logsw-6.73
Silicos-it solubility (mg/ml)0.0000733
Silicos-it solubility (mol/l)0.00000018
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.79
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.03
Pharmacokinetic Properties
Logs-4.294
Logd3.811
Logp4.044
F (20%)0.006
F (30%)0.308
Mdck-
Ppb95.18%
Vdss2.157
Fu2.86%
Cyp1a2-inh0.807
Cyp1a2-sub0.955
Cyp2c19-inh0.744
Cyp2c19-sub0.618
Cl9.554
T120.036
H-ht0.668
Dili0.938
Roa0.274
Fdamdd0.266
Skinsen0.097
Ec0.003
Ei0.028
Respiratory0.358
Bcf1.823
Igc504.47
Lc506.043
Lc50dm6.636
Nr-ar0.036
Nr-ar-lbd0.011
Nr-ahr0.803
Nr-aromatase0.048
Nr-er0.4
Nr-er-lbd0.12
Nr-ppar-gamma0.003
Sr-are0.536
Sr-atad50.029
Sr-hse0.004
Sr-mmp0.058
Sr-p530.57
Vol409.13
Dense0.963
Flex0.261
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity-
Toxicophores3
Qed0.586
Synth2.284
Fsp30.348
Mce-1847.419
Natural product-likeness-1.123
Alarm nmr3
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted