General Information
ZINC ID/ Molecule Name ZINC000049051560
Molecular Weight (Da) 430
SMILES O=C(NC1CCCCC1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2F)CC1
Molecular Formula C24Cl1F1N3O1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000049051560
Molar Refractivity 119.211
HBA 1
HBD 1
Rotatable Bonds 5
Heavy Atoms 30
LogP 6.176
Activity (Ki) in nM 524.807
Polar Surface Area (PSA) 35.58
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000049051560
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 binding1.001
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.46
Ilogp4.33
Xlogp35.09
Wlogp4.56
Mlogp4.59
Silicos-it log p4.44
Consensus log p4.6
Esol log s-5.61
Esol solubility (mg/ml)0.00105
Esol solubility (mol/l)0.00000244
Esol classModerately
Ali log s-5.58
Ali solubility (mg/ml)0.00113
Ali solubility (mol/l)0.00000263
Ali classModerately
Silicos-it logsw-6.97
Silicos-it solubility (mg/ml)0.000046
Silicos-it solubility (mol/l)0.0000001
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.31
Lipinski number of violations1
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 violations2
Synthetic accessibility3.69
Pharmacokinetic Properties
Logs-5.02
Logd4.51
Logp5.103
F (20%)0.003
F (30%)0.005
Mdck1.75E-05
Ppb0.9614
Vdss1.956
Fu0.0118
Cyp1a2-inh0.149
Cyp1a2-sub0.777
Cyp2c19-inh0.904
Cyp2c19-sub0.871
Cl4.509
T120.045
H-ht0.935
Dili0.352
Roa0.108
Fdamdd0.854
Skinsen0.061
Ec0.003
Ei0.007
Respiratory0.873
Bcf0.824
Igc504.374
Lc505.62
Lc50dm4.061
Nr-ar0.08
Nr-ar-lbd0.002
Nr-ahr0.695
Nr-aromatase0.025
Nr-er0.302
Nr-er-lbd0.005
Nr-ppar-gamma0.007
Sr-are0.567
Sr-atad50.004
Sr-hse0.045
Sr-mmp0.683
Sr-p530.8
Vol434.038
Dense0.989
Flex0.24
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores0
Qed0.722
Synth2.637
Fsp30.458
Mce-1875
Natural product-likeness-1.617
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted