General Information
ZINC ID/ Molecule Name ZINC000000657377
Molecular Weight (Da) 364
SMILES O=C(Cc1ccc(Cl)cc1)NCCC(c1ccccc1)c1ccccc1
Molecular Formula C23Cl1N1O1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000000657377
Molar Refractivity 107.501
HBA 1
HBD 1
Rotatable Bonds 7
Heavy Atoms 26
LogP 5.382
Activity (Ki) in nM 1584.89
Polar Surface Area (PSA) 29.1
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000000657377
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 binding1.11835861
Pharmacokinetic Properties
Number of aromatic heavy atoms18
Fraction csp30.17
Ilogp3.51
Xlogp35.53
Wlogp5.22
Mlogp5.09
Silicos-it log p6.07
Consensus log p5.08
Esol log s-5.56
Esol solubility (mg/ml)0.000992
Esol solubility (mol/l)0.00000273
Esol classModerately
Ali log s-5.9
Ali solubility (mg/ml)0.000457
Ali solubility (mol/l)0.00000126
Ali classModerately
Silicos-it logsw-9.26
Silicos-it solubility (mg/ml)0.0000002
Silicos-it solubility (mol/l)5.48E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.59
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 violations3
Synthetic accessibility2.3
Pharmacokinetic Properties
Logs-5.044
Logd4.234
Logp5.323
F (20%)0.969
F (30%)0.084
Mdck-
Ppb98.33%
Vdss0.719
Fu0.62%
Cyp1a2-inh0.233
Cyp1a2-sub0.824
Cyp2c19-inh0.942
Cyp2c19-sub0.188
Cl6.99
T120.111
H-ht0.544
Dili0.677
Roa0.08
Fdamdd0.611
Skinsen0.179
Ec0.003
Ei0.013
Respiratory0.016
Bcf2.034
Igc504.487
Lc504.962
Lc50dm5.772
Nr-ar0.22
Nr-ar-lbd0.005
Nr-ahr0.019
Nr-aromatase0.01
Nr-er0.345
Nr-er-lbd0.008
Nr-ppar-gamma0.136
Sr-are0.224
Sr-atad50.011
Sr-hse0.013
Sr-mmp0.46
Sr-p530.017
Vol389.328
Dense0.933
Flex0.421
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.612
Synth1.768
Fsp30.174
Mce-1815
Natural product-likeness-0.866
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted