General Information
ZINC ID/ Molecule Name ZINC000028342538
Molecular Weight (Da) 446
SMILES O=C(c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1
Molecular Formula C23Cl3N2O1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028342538
Molar Refractivity 118.359
HBA 2
HBD 0
Rotatable Bonds 3
Heavy Atoms 29
LogP 6.898
Activity (Ki) in nM 338.844
Polar Surface Area (PSA) 33.2
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028342538
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 binding1.09724593
Pharmacokinetic Properties
Number of aromatic heavy atoms18
Fraction csp30.22
Ilogp4.01
Xlogp36.66
Wlogp6.62
Mlogp5.04
Silicos-it log p6.86
Consensus log p5.84
Esol log s-6.99
Esol solubility (mg/ml)0.0000451
Esol solubility (mol/l)0.0000001
Esol classPoorly sol
Ali log s-7.16
Ali solubility (mg/ml)0.0000309
Ali solubility (mol/l)6.93E-08
Ali classPoorly sol
Silicos-it logsw-9.46
Silicos-it solubility (mg/ml)0.00000015
Silicos-it solubility (mol/l)3.48E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.29
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 accessibility3.04
Pharmacokinetic Properties
Logs-7.239
Logd4.277
Logp6.526
F (20%)0.005
F (30%)0.021
Mdck-
Ppb100.07%
Vdss1.496
Fu1.38%
Cyp1a2-inh0.732
Cyp1a2-sub0.254
Cyp2c19-inh0.714
Cyp2c19-sub0.058
Cl3.88
T120.016
H-ht0.407
Dili0.943
Roa0.518
Fdamdd0.128
Skinsen0.037
Ec0.003
Ei0.021
Respiratory0.047
Bcf3.88
Igc505.254
Lc506.689
Lc50dm5.842
Nr-ar0.042
Nr-ar-lbd0.08
Nr-ahr0.531
Nr-aromatase0.803
Nr-er0.467
Nr-er-lbd0.061
Nr-ppar-gamma0.277
Sr-are0.892
Sr-atad50.495
Sr-hse0.331
Sr-mmp0.786
Sr-p530.829
Vol422.191
Dense1.052
Flex0.16
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.435
Synth2.124
Fsp30.217
Mce-1851.857
Natural product-likeness-1.178
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted