General Information
ZINC ID/ Molecule Name ZINC000042888877
Molecular Weight (Da) 542
SMILES O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cc(F)ccc1F
Molecular Formula C23Cl4F2N4O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000042888877
Molar Refractivity 130.167
HBA 3
HBD 1
Rotatable Bonds 6
Heavy Atoms 34
LogP 7.436
Activity (Ki) in nM 21.8776
Polar Surface Area (PSA) 59.81
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000042888877
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 binding0.947
Pharmacokinetic Properties
Number of aromatic heavy atoms23
Fraction csp30.09
Ilogp4.05
Xlogp37.22
Wlogp7.51
Mlogp4.93
Silicos-it log p7.27
Consensus log p6.19
Esol log s-7.79
Esol solubility (mg/ml)0.00000882
Esol solubility (mol/l)1.63E-08
Esol classPoorly sol
Ali log s-8.3
Ali solubility (mg/ml)0.00000272
Ali solubility (mol/l)5.02E-09
Ali classPoorly sol
Silicos-it logsw-11.19
Silicos-it solubility (mg/ml)3.48E-09
Silicos-it solubility (mol/l)6.41E-12
Silicos-it classInsoluble
Pgp substrate
Log kp (cm/s)-4.48
Lipinski number of violations2
Ghose number of violations2
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 accessibility3.38
Pharmacokinetic Properties
Logs-7.188
Logd4.043
Logp6.29
F (20%)0.001
F (30%)0.001
Mdck-
Ppb101.66%
Vdss1.283
Fu1.42%
Cyp1a2-inh0.571
Cyp1a2-sub0.204
Cyp2c19-inh0.932
Cyp2c19-sub0.07
Cl9.864
T120.003
H-ht0.368
Dili0.979
Roa0.057
Fdamdd0.879
Skinsen0.033
Ec0.003
Ei0.007
Respiratory0.009
Bcf3.612
Igc505.014
Lc506.89
Lc50dm6.221
Nr-ar0.014
Nr-ar-lbd0.03
Nr-ahr0.731
Nr-aromatase0.724
Nr-er0.287
Nr-er-lbd0.005
Nr-ppar-gamma0.361
Sr-are0.845
Sr-atad50.019
Sr-hse0.011
Sr-mmp0.723
Sr-p530.59
Vol466.257
Dense1.158
Flex0.292
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores0
Qed0.291
Synth2.57
Fsp30.087
Mce-1825
Natural product-likeness-1.627
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected