General Information
ZINC ID/ Molecule Name ZINC000013611868
Molecular Weight (Da) 450
SMILES Cc1c(C(=O)NN2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
Molecular Formula C21Cl3N4O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013611868
Molar Refractivity 115.92
HBA 3
HBD 1
Rotatable Bonds 4
Heavy Atoms 29
LogP 5.731
Activity (Ki) in nM 776.247
Polar Surface Area (PSA) 50.16
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013611868
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 binding0.876
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.24
Ilogp3.52
Xlogp35.95
Wlogp5.17
Mlogp4.74
Silicos-it log p4.83
Consensus log p4.84
Esol log s-6.48
Esol solubility (mg/ml)0.000149
Esol solubility (mol/l)0.00000033
Esol classPoorly sol
Ali log s-6.78
Ali solubility (mg/ml)0.0000748
Ali solubility (mol/l)0.00000016
Ali classPoorly sol
Silicos-it logsw-8
Silicos-it solubility (mg/ml)0.00000449
Silicos-it solubility (mol/l)9.98E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.82
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 accessibility3.31
Pharmacokinetic Properties
Logs-5.685
Logd4.35
Logp4.853
F (20%)0.001
F (30%)0.003
Mdck4.09E-06
Ppb0.989
Vdss0.467
Fu0.0114
Cyp1a2-inh0.5
Cyp1a2-sub0.895
Cyp2c19-inh0.737
Cyp2c19-sub0.781
Cl2.673
T120.042
H-ht0.575
Dili0.913
Roa0.612
Fdamdd0.909
Skinsen0.032
Ec0.003
Ei0.013
Respiratory0.513
Bcf2.585
Igc504.61
Lc505.795
Lc50dm6.277
Nr-ar0.03
Nr-ar-lbd0.008
Nr-ahr0.89
Nr-aromatase0.904
Nr-er0.702
Nr-er-lbd0.013
Nr-ppar-gamma0.096
Sr-are0.906
Sr-atad50.336
Sr-hse0.293
Sr-mmp0.886
Sr-p530.904
Vol412.229
Dense1.087
Flex0.217
Nstereo0
Nongenotoxic carcinogenicity2
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.568
Synth2.449
Fsp30.238
Mce-1853.077
Natural product-likeness-1.386
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted