General Information
ZINC ID/ Molecule Name ZINC000049035553
Molecular Weight (Da) 506
SMILES C[C@@H](O)C(=O)N[C@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
Molecular Formula C25Cl3N2O3
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000049035553
Molar Refractivity 130.728
HBA 4
HBD 2
Rotatable Bonds 4
Heavy Atoms 33
LogP 6.095
Activity (Ki) in nM 3467.369
Polar Surface Area (PSA) 71.45
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000049035553
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 binding0.786
Pharmacokinetic Properties
Number of aromatic heavy atoms18
Fraction csp30.28
Ilogp3.57
Xlogp35.97
Wlogp6.15
Mlogp4.16
Silicos-it log p6.6
Consensus log p5.29
Esol log s-6.81
Esol solubility (mg/ml)0.0000782
Esol solubility (mol/l)0.00000015
Esol classPoorly sol
Ali log s-7.25
Ali solubility (mg/ml)0.0000287
Ali solubility (mol/l)5.67E-08
Ali classPoorly sol
Silicos-it logsw-9.69
Silicos-it solubility (mg/ml)0.0000001
Silicos-it solubility (mol/l)2.06E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.15
Lipinski number of violations2
Ghose number of violations3
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.17
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.32
Pharmacokinetic Properties
Logs-5.536
Logd4.447
Logp6.299
F (20%)0.004
F (30%)0.005
Mdck8.77E-06
Ppb1.0071
Vdss0.679
Fu0.0112
Cyp1a2-inh0.569
Cyp1a2-sub0.892
Cyp2c19-inh0.723
Cyp2c19-sub0.079
Cl4.723
T120.034
H-ht0.97
Dili0.936
Roa0.085
Fdamdd0.985
Skinsen0.031
Ec0.003
Ei0.006
Respiratory0.317
Bcf3.761
Igc505.211
Lc507.62
Lc50dm6.895
Nr-ar0.039
Nr-ar-lbd0.191
Nr-ahr0.801
Nr-aromatase0.856
Nr-er0.683
Nr-er-lbd0.191
Nr-ppar-gamma0.509
Sr-are0.798
Sr-atad50.158
Sr-hse0.545
Sr-mmp0.903
Sr-p530.94
Vol474.363
Dense1.063
Flex0.208
Nstereo2
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable3
Skin sensitization1
Acute aquatic toxicity1
Toxicophores2
Qed0.389
Synth3.665
Fsp30.28
Mce-1886.062
Natural product-likeness-0.015
Alarm nmr0
Bms1
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected