General Information
ZINC ID/ Molecule Name ZINC000049037160
Molecular Weight (Da) 398
SMILES CC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
Molecular Formula C22Cl2N1O2
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000049037160
Molar Refractivity 107.787
HBA 3
HBD 0
Rotatable Bonds 2
Heavy Atoms 27
LogP 6.255
Activity (Ki) in nM 120.226
Polar Surface Area (PSA) 39.19
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000049037160
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 binding1.00912177
Pharmacokinetic Properties
Number of aromatic heavy atoms18
Fraction csp30.18
Ilogp3.62
Xlogp35.8
Wlogp6.47
Mlogp4.36
Silicos-it log p6.77
Consensus log p5.4
Esol log s-6.32
Esol solubility (mg/ml)0.000189
Esol solubility (mol/l)0.00000047
Esol classPoorly sol
Ali log s-6.39
Ali solubility (mg/ml)0.000161
Ali solubility (mol/l)0.0000004
Ali classPoorly sol
Silicos-it logsw-9.44
Silicos-it solubility (mg/ml)0.00000014
Silicos-it solubility (mol/l)3.66E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.61
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 accessibility3.29
Pharmacokinetic Properties
Logs-7.183
Logd4.389
Logp6.325
F (20%)0.003
F (30%)0.003
Mdck-
Ppb100.99%
Vdss0.537
Fu0.83%
Cyp1a2-inh0.798
Cyp1a2-sub0.333
Cyp2c19-inh0.776
Cyp2c19-sub0.059
Cl5.285
T120.022
H-ht0.764
Dili0.953
Roa0.379
Fdamdd0.166
Skinsen0.023
Ec0.003
Ei0.052
Respiratory0.21
Bcf3.864
Igc505.151
Lc507.363
Lc50dm6.468
Nr-ar0.326
Nr-ar-lbd0.224
Nr-ahr0.948
Nr-aromatase0.783
Nr-er0.612
Nr-er-lbd0.914
Nr-ppar-gamma0.222
Sr-are0.848
Sr-atad50.631
Sr-hse0.363
Sr-mmp0.892
Sr-p530.672
Vol387.477
Dense1.025
Flex0.083
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization1
Acute aquatic toxicity-
Toxicophores0
Qed0.497
Synth2.48
Fsp30.182
Mce-1851.692
Natural product-likeness-0.278
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted