General Information
ZINC ID/ Molecule Name ZINC000013611853
Molecular Weight (Da) 464
SMILES Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
Molecular Formula C22Cl3N4O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013611853
Molar Refractivity 120.521
HBA 3
HBD 1
Rotatable Bonds 4
Heavy Atoms 30
LogP 6.188
Activity (Ki) in nM 602.56
Polar Surface Area (PSA) 50.16
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013611853
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 binding0.91
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.27
Ilogp4.33
Xlogp36.31
Wlogp5.56
Mlogp4.94
Silicos-it log p5.07
Consensus log p5.24
Esol log s-6.78
Esol solubility (mg/ml)0.0000769
Esol solubility (mol/l)0.00000016
Esol classPoorly sol
Ali log s-7.15
Ali solubility (mg/ml)0.0000326
Ali solubility (mol/l)7.04E-08
Ali classPoorly sol
Silicos-it logsw-8.27
Silicos-it solubility (mg/ml)0.00000252
Silicos-it solubility (mol/l)5.43E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.65
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 accessibility3.39
Pharmacokinetic Properties
Logs-5.964
Logd4.518
Logp5.289
F (20%)0.001
F (30%)0.003
Mdck3.88E-06
Ppb0.9921
Vdss0.519
Fu0.0121
Cyp1a2-inh0.452
Cyp1a2-sub0.894
Cyp2c19-inh0.795
Cyp2c19-sub0.753
Cl2.756
T120.033
H-ht0.573
Dili0.913
Roa0.605
Fdamdd0.906
Skinsen0.034
Ec0.003
Ei0.013
Respiratory0.503
Bcf2.713
Igc504.851
Lc505.918
Lc50dm6.296
Nr-ar0.031
Nr-ar-lbd0.007
Nr-ahr0.878
Nr-aromatase0.908
Nr-er0.71
Nr-er-lbd0.014
Nr-ppar-gamma0.106
Sr-are0.908
Sr-atad50.308
Sr-hse0.35
Sr-mmp0.9
Sr-p530.903
Vol429.525
Dense1.076
Flex0.208
Nstereo0
Nongenotoxic carcinogenicity2
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.521
Synth2.46
Fsp30.273
Mce-1854.214
Natural product-likeness-1.351
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted