General Information
ZINC ID/ Molecule Name ZINC000045338987
Molecular Weight (Da) 488
SMILES O=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
Molecular Formula C22Cl3N2O2S1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045338987
Molar Refractivity 124.61
HBA 2
HBD 1
Rotatable Bonds 7
Heavy Atoms 30
LogP 6.077
Activity (Ki) in nM 3.3884
Polar Surface Area (PSA) 57.79
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045338987
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 binding0.803
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.45
Ilogp3.78
Xlogp36.22
Wlogp6.39
Mlogp4.54
Silicos-it log p4.89
Consensus log p5.16
Esol log s-6.62
Esol solubility (mg/ml)0.000118
Esol solubility (mol/l)0.00000024
Esol classPoorly sol
Ali log s-7.22
Ali solubility (mg/ml)0.0000294
Ali solubility (mol/l)6.04E-08
Ali classPoorly sol
Silicos-it logsw-8.25
Silicos-it solubility (mg/ml)0.00000276
Silicos-it solubility (mol/l)5.66E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.86
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 accessibility3.86
Pharmacokinetic Properties
Logs-6.948
Logd4.694
Logp6.452
F (20%)0.002
F (30%)0.079
Mdck-
Ppb98.36%
Vdss1.152
Fu1.40%
Cyp1a2-inh0.607
Cyp1a2-sub0.788
Cyp2c19-inh0.918
Cyp2c19-sub0.538
Cl5.898
T120.016
H-ht0.984
Dili0.975
Roa0.701
Fdamdd0.965
Skinsen0.043
Ec0.003
Ei0.018
Respiratory0.217
Bcf3.143
Igc505.086
Lc506.027
Lc50dm5.635
Nr-ar0.012
Nr-ar-lbd0.008
Nr-ahr0.181
Nr-aromatase0.872
Nr-er0.621
Nr-er-lbd0.5
Nr-ppar-gamma0.082
Sr-are0.802
Sr-atad50.016
Sr-hse0.117
Sr-mmp0.859
Sr-p530.755
Vol442.74
Dense1.098
Flex0.304
Nstereo2
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.515
Synth3.259
Fsp30.455
Mce-1884
Natural product-likeness-1.117
Alarm nmr2
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted