General Information
ZINC ID/ Molecule Name ZINC000049049579
Molecular Weight (Da) 403
SMILES O=C(C1CCC1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1
Molecular Formula C22Cl2N2O1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000049049579
Molar Refractivity 110.815
HBA 1
HBD 0
Rotatable Bonds 4
Heavy Atoms 27
LogP 5.275
Activity (Ki) in nM 288.403
Polar Surface Area (PSA) 23.55
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000049049579
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 binding1.04520344
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.41
Ilogp4.06
Xlogp34.98
Wlogp3.94
Mlogp4.32
Silicos-it log p4.98
Consensus log p4.46
Esol log s-5.48
Esol solubility (mg/ml)0.00134
Esol solubility (mol/l)0.00000333
Esol classModerately
Ali log s-5.21
Ali solubility (mg/ml)0.00247
Ali solubility (mol/l)0.00000612
Ali classModerately
Silicos-it logsw-6.72
Silicos-it solubility (mg/ml)0.0000765
Silicos-it solubility (mol/l)0.00000019
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.22
Lipinski number of violations1
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 accessibility3.09
Pharmacokinetic Properties
Logs-4.611
Logd4.441
Logp4.863
F (20%)0.003
F (30%)0.011
Mdck-
Ppb96.36%
Vdss1.857
Fu1.92%
Cyp1a2-inh0.146
Cyp1a2-sub0.887
Cyp2c19-inh0.88
Cyp2c19-sub0.888
Cl4.405
T120.059
H-ht0.84
Dili0.576
Roa0.231
Fdamdd0.737
Skinsen0.049
Ec0.003
Ei0.008
Respiratory0.705
Bcf2.539
Igc504.725
Lc505.856
Lc50dm3.902
Nr-ar0.266
Nr-ar-lbd0.004
Nr-ahr0.53
Nr-aromatase0.255
Nr-er0.222
Nr-er-lbd0.011
Nr-ppar-gamma0.004
Sr-are0.532
Sr-atad50.004
Sr-hse0.227
Sr-mmp0.493
Sr-p530.855
Vol397.593
Dense1.011
Flex0.217
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.715
Synth2.491
Fsp30.409
Mce-1873.839
Natural product-likeness-1.396
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted