General Information
ZINC ID/ Molecule Name ZINC000049050990
Molecular Weight (Da) 446
SMILES O=C(NC1CCCCC1)N1CCN([C@H](c2ccccc2)c2cc(Cl)ccc2Cl)CC1
Molecular Formula C24Cl2N3O1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000049050990
Molar Refractivity 123.799
HBA 1
HBD 1
Rotatable Bonds 5
Heavy Atoms 30
LogP 6.635
Activity (Ki) in nM 5.8884
Polar Surface Area (PSA) 35.58
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000049050990
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 binding1.153
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.46
Ilogp4.44
Xlogp35.62
Wlogp4.66
Mlogp4.69
Silicos-it log p4.66
Consensus log p4.81
Esol log s-6.05
Esol solubility (mg/ml)0.000399
Esol solubility (mol/l)0.00000089
Esol classPoorly sol
Ali log s-6.13
Ali solubility (mg/ml)0.000331
Ali solubility (mol/l)0.00000074
Ali classPoorly sol
Silicos-it logsw-7.29
Silicos-it solubility (mg/ml)0.0000228
Silicos-it solubility (mol/l)5.11E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.03
Lipinski number of violations1
Ghose number of violations1
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.64
Pharmacokinetic Properties
Logs-5.676
Logd4.616
Logp5.546
F (20%)0.005
F (30%)0.011
Mdck-
Ppb97.08%
Vdss1.522
Fu1.05%
Cyp1a2-inh0.224
Cyp1a2-sub0.92
Cyp2c19-inh0.905
Cyp2c19-sub0.863
Cl4.451
T120.061
H-ht0.927
Dili0.523
Roa0.138
Fdamdd0.863
Skinsen0.06
Ec0.003
Ei0.007
Respiratory0.643
Bcf0.864
Igc504.604
Lc505.991
Lc50dm3.674
Nr-ar0.088
Nr-ar-lbd0.003
Nr-ahr0.772
Nr-aromatase0.043
Nr-er0.282
Nr-er-lbd0.005
Nr-ppar-gamma0.006
Sr-are0.522
Sr-atad50.004
Sr-hse0.119
Sr-mmp0.747
Sr-p530.847
Vol443.182
Dense1.004
Flex0.24
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.65
Synth2.631
Fsp30.458
Mce-1875
Natural product-likeness-1.445
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted