General Information
ZINC ID/ Molecule Name ZINC000013474255
Molecular Weight (Da) 437
SMILES CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
Molecular Formula C21Cl3N3O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013474255
Molar Refractivity 116.094
HBA 2
HBD 1
Rotatable Bonds 6
Heavy Atoms 28
LogP 6.977
Activity (Ki) in nM 12.8825
Polar Surface Area (PSA) 46.92
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013474255
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 binding1.112
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.24
Ilogp4.53
Xlogp36.66
Wlogp6.34
Mlogp4.89
Silicos-it log p6.2
Consensus log p5.72
Esol log s-6.73
Esol solubility (mg/ml)0.0000811
Esol solubility (mol/l)0.00000018
Esol classPoorly sol
Ali log s-7.45
Ali solubility (mg/ml)0.0000156
Ali solubility (mol/l)3.57E-08
Ali classPoorly sol
Silicos-it logsw-9.17
Silicos-it solubility (mg/ml)0.00000029
Silicos-it solubility (mol/l)6.78E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.24
Lipinski number of violations1
Ghose number of violations1
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.12
Pharmacokinetic Properties
Logs-6.765
Logd4.829
Logp6.289
F (20%)0.001
F (30%)0.003
Mdck-
Ppb99.24%
Vdss1.172
Fu2.05%
Cyp1a2-inh0.433
Cyp1a2-sub0.636
Cyp2c19-inh0.924
Cyp2c19-sub0.236
Cl5.348
T120.048
H-ht0.247
Dili0.952
Roa0.212
Fdamdd0.507
Skinsen0.08
Ec0.003
Ei0.016
Respiratory0.045
Bcf3.234
Igc505.195
Lc506.353
Lc50dm6.082
Nr-ar0.009
Nr-ar-lbd0.007
Nr-ahr0.911
Nr-aromatase0.883
Nr-er0.797
Nr-er-lbd0.015
Nr-ppar-gamma0.214
Sr-are0.906
Sr-atad50.413
Sr-hse0.334
Sr-mmp0.909
Sr-p530.946
Vol409.788
Dense1.062
Flex0.389
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.458
Synth2.185
Fsp30.238
Mce-1819
Natural product-likeness-1.422
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted