General Information
ZINC ID/ Molecule Name ZINC000066259438
Molecular Weight (Da) 419
SMILES Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
Molecular Formula C21Cl2N4O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000066259438
Molar Refractivity 113.696
HBA 2
HBD 1
Rotatable Bonds 4
Heavy Atoms 28
LogP 5.232
Activity (Ki) in nM 20.417
Polar Surface Area (PSA) 51.85
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000066259438
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 binding0.71062755
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.33
Ilogp4.42
Xlogp35.64
Wlogp5.42
Mlogp4.29
Silicos-it log p4.75
Consensus log p4.9
Esol log s-6.09
Esol solubility (mg/ml)0.000344
Esol solubility (mol/l)0.00000082
Esol classPoorly sol
Ali log s-6.49
Ali solubility (mg/ml)0.000135
Ali solubility (mol/l)0.00000032
Ali classPoorly sol
Silicos-it logsw-7.34
Silicos-it solubility (mg/ml)0.0000193
Silicos-it solubility (mol/l)4.59E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.85
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 accessibility3.37
Pharmacokinetic Properties
Logs-5.959
Logd3.822
Logp5.076
F (20%)0.002
F (30%)0.002
Mdck7.83E-06
Ppb0.988
Vdss1.401
Fu0.0141
Cyp1a2-inh0.205
Cyp1a2-sub0.944
Cyp2c19-inh0.938
Cyp2c19-sub0.942
Cl3.662
T120.367
H-ht0.202
Dili0.964
Roa0.499
Fdamdd0.873
Skinsen0.054
Ec0.003
Ei0.011
Respiratory0.488
Bcf2.851
Igc504.291
Lc505.862
Lc50dm5.06
Nr-ar0.003
Nr-ar-lbd0.002
Nr-ahr0.909
Nr-aromatase0.918
Nr-er0.651
Nr-er-lbd0.16
Nr-ppar-gamma0.009
Sr-are0.682
Sr-atad50.006
Sr-hse0.099
Sr-mmp0.619
Sr-p530.644
Vol408.211
Dense1.024
Flex0.294
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable3
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.616
Synth2.663
Fsp30.333
Mce-1823
Natural product-likeness-1.701
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted