General Information
ZINC ID ZINC000042921084
Molecular Weight (Da)533
SMILESCC(C)NC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
Molecular FormulaC25Cl3N5O2
ActionAntagonist
Chemical Structure
Physicochemical Details
Molar Refractivity140.028
HBA5
HBD1
Rotatable Bonds6
Heavy Atoms35
LogP6.995
Activity (Ki) in nM9.3325
Polar Surface Area (PSA)85.84
Chemical Structure
Pharmacokinetic Properties (AdmetSAR)
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-
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 binding1.905
Chemical Structure
Pharmacokinetic Properties (SwissADME)
Number of aromatic heavy atoms22
Fraction csp30.28
Ilogp4.41
Xlogp36.75
Wlogp6.99
Mlogp4.97
Silicos-it log p6.35
Consensus log p5.89
Esol log s-7.4
Esol solubility (mg/ml)0.0000212
Esol solubility (mol/l)3.99E-08
Esol classPoorly sol
Ali log s-8.36
Ali solubility (mg/ml)0.00000234
Ali solubility (mol/l)4.38E-09
Ali classPoorly sol
Silicos-it logsw-10.1
Silicos-it solubility (mg/ml)4.28E-08
Silicos-it solubility (mol/l)8.04E-11
Silicos-it classInsoluble
Pgp substrate
Log kp (cm/s)-4.76
Lipinski number of violations2
Ghose number of violations3
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.17
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.01
Chemical Structure
Pharmacokinetic Properties (ADMETLab)
Logs-6.503
Logd4.594
Logp5.804
F (20%)0.001
F (30%)0.002
Mdck-
Ppb100.19%
Vdss3.76
Fu2.01%
Cyp1a2-inh0.197
Cyp1a2-sub0.651
Cyp2c19-inh0.906
Cyp2c19-sub0.112
Cl4.077
T120.01
H-ht0.412
Dili0.983
Roa0.137
Fdamdd0.049
Skinsen0.034
Ec0.003
Ei0.008
Respiratory0.529
Bcf2.454
Igc504.865
Lc505.805
Lc50dm5.254
Nr-ar0.001
Nr-ar-lbd0.018
Nr-ahr0.406
Nr-aromatase0.983
Nr-er0.782
Nr-er-lbd0.03
Nr-ppar-gamma0.868
Sr-are0.899
Sr-atad50.008
Sr-hse0.385
Sr-mmp0.936
Sr-p530.921
Vol495.927
Dense1.071
Flex0.304
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity mutagenicity0
Surechembl0
Nonbiodegradable3
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.299
Synth2.745
Fsp30.28
Mce-1828
Natural product-likeness-1.42
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected