General Information
ZINC ID/ Molecule Name ZINC000045317240
Molecular Weight (Da) 450
SMILES Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)n[nH]1
Molecular Formula C25Cl1N5O1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045317240
Molar Refractivity 131.133
HBA 3
HBD 3
Rotatable Bonds 8
Heavy Atoms 32
LogP 4.925
Activity (Ki) in nM 6165.95
Polar Surface Area (PSA) 93.6
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045317240
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		+
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding0.9641717
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.32
Ilogp2.67
Xlogp35.35
Wlogp4.77
Mlogp3.19
Silicos-it log p5.52
Consensus log p4.3
Esol log s-5.8
Esol solubility (mg/ml)0.000714
Esol solubility (mol/l)0.00000159
Esol classModerately
Ali log s-7.07
Ali solubility (mg/ml)0.0000384
Ali solubility (mol/l)8.54E-08
Ali classPoorly sol
Silicos-it logsw-9
Silicos-it solubility (mg/ml)0.00000045
Silicos-it solubility (mol/l)0
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.25
Lipinski number of violations0
Ghose number of violations0
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 violations3
Synthetic accessibility3.89
Pharmacokinetic Properties
Logs-4.388
Logd3.764
Logp4.999
F (20%)0.004
F (30%)0.001
Mdck1.53E-05
Ppb0.9582
Vdss0.468
Fu0.0232
Cyp1a2-inh0.639
Cyp1a2-sub0.453
Cyp2c19-inh0.973
Cyp2c19-sub0.064
Cl2.477
T120.061
H-ht0.797
Dili0.95
Roa0.412
Fdamdd0.929
Skinsen0.089
Ec0.003
Ei0.01
Respiratory0.65
Bcf0.61
Igc503.433
Lc504.039
Lc50dm5.085
Nr-ar0.007
Nr-ar-lbd0.003
Nr-ahr0.018
Nr-aromatase0.02
Nr-er0.498
Nr-er-lbd0.009
Nr-ppar-gamma0.065
Sr-are0.429
Sr-atad50.009
Sr-hse0.007
Sr-mmp0.419
Sr-p530.019
Vol465.271
Dense0.965
Flex0.4
Nstereo2
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity1
Toxicophores1
Qed0.498
Synth4
Fsp30.32
Mce-1842
Natural product-likeness-0.819
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted