General Information
ZINC ID/ Molecule Name ZINC000096937554
Molecular Weight (Da) 523
SMILES CC(C)CC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
Molecular Formula C27Cl2N6O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096937554
Molar Refractivity 143.859
HBA 4
HBD 1
Rotatable Bonds 6
Heavy Atoms 36
LogP 5.906
Activity (Ki) in nM 89.125
Polar Surface Area (PSA) 75.94
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096937554
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 binding0.975
Pharmacokinetic Properties
Number of aromatic heavy atoms21
Fraction csp30.33
Ilogp4.27
Xlogp36.22
Wlogp5.54
Mlogp4.62
Silicos-it log p4.9
Consensus log p5.11
Esol log s-6.97
Esol solubility (mg/ml)0.0000556
Esol solubility (mol/l)0.0000001
Esol classPoorly sol
Ali log s-7.6
Ali solubility (mg/ml)0.0000131
Ali solubility (mol/l)2.51E-08
Ali classPoorly sol
Silicos-it logsw-9.12
Silicos-it solubility (mg/ml)0.00000039
Silicos-it solubility (mol/l)7.53E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.08
Lipinski number of violations2
Ghose number of violations2
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.17
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.57
Pharmacokinetic Properties
Logs-5.843
Logd4.538
Logp5.197
F (20%)0.001
F (30%)0.002
Mdck2.79E-05
Ppb0.9661
Vdss1.716
Fu0.0269
Cyp1a2-inh0.375
Cyp1a2-sub0.216
Cyp2c19-inh0.914
Cyp2c19-sub0.185
Cl4.534
T120.105
H-ht0.872
Dili0.963
Roa0.929
Fdamdd0.933
Skinsen0.117
Ec0.003
Ei0.009
Respiratory0.589
Bcf1.789
Igc504.42
Lc505.345
Lc50dm5.055
Nr-ar0.03
Nr-ar-lbd0.006
Nr-ahr0.856
Nr-aromatase0.884
Nr-er0.722
Nr-er-lbd0.251
Nr-ppar-gamma0.741
Sr-are0.884
Sr-atad50.725
Sr-hse0.641
Sr-mmp0.7
Sr-p530.917
Vol508.958
Dense1.026
Flex0.241
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.34
Synth2.579
Fsp30.333
Mce-1863.778
Natural product-likeness-1.467
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected