General Information
ZINC ID/ Molecule Name ZINC000013474265
Molecular Weight (Da) 439
SMILES Cc1c(C(=O)N[C@H](C)CO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
Molecular Formula C20Cl3N3O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013474265
Molar Refractivity 112.931
HBA 3
HBD 2
Rotatable Bonds 5
Heavy Atoms 28
LogP 5.487
Activity (Ki) in nM 1778.279
Polar Surface Area (PSA) 67.15
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013474265
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 binding0.71719747
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.2
Ilogp3.93
Xlogp35.16
Wlogp4.92
Mlogp3.85
Silicos-it log p5.03
Consensus log p4.58
Esol log s-5.86
Esol solubility (mg/ml)0.0006
Esol solubility (mol/l)0.00000137
Esol classModerately
Ali log s-6.32
Ali solubility (mg/ml)0.000212
Ali solubility (mol/l)0.00000048
Ali classPoorly sol
Silicos-it logsw-7.83
Silicos-it solubility (mg/ml)0.00000646
Silicos-it solubility (mol/l)1.47E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.31
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 violations2
Synthetic accessibility3.54
Pharmacokinetic Properties
Logs-6.51
Logd4.203
Logp5.151
F (20%)0.001
F (30%)0.001
Mdck7.95E-06
Ppb0.9885
Vdss1.414
Fu0.0182
Cyp1a2-inh0.53
Cyp1a2-sub0.264
Cyp2c19-inh0.918
Cyp2c19-sub0.221
Cl4.405
T120.083
H-ht0.762
Dili0.97
Roa0.437
Fdamdd0.35
Skinsen0.047
Ec0.003
Ei0.009
Respiratory0.016
Bcf2.219
Igc504.687
Lc505.773
Lc50dm5.55
Nr-ar0.327
Nr-ar-lbd0.009
Nr-ahr0.889
Nr-aromatase0.903
Nr-er0.306
Nr-er-lbd0.006
Nr-ppar-gamma0.231
Sr-are0.685
Sr-atad50.03
Sr-hse0.483
Sr-mmp0.835
Sr-p530.945
Vol401.283
Dense1.089
Flex0.333
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores1
Qed0.594
Synth2.734
Fsp30.2
Mce-1840
Natural product-likeness-1.306
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted