General Information
ZINC ID/ Molecule Name ZINC000096937552
Molecular Weight (Da) 523
SMILES CCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
Molecular Formula C27Cl2N6O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096937552
Molar Refractivity 143.911
HBA 4
HBD 1
Rotatable Bonds 7
Heavy Atoms 36
LogP 6.11
Activity (Ki) in nM 1047.129
Polar Surface Area (PSA) 75.94
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096937552
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 binding1.07
Pharmacokinetic Properties
Number of aromatic heavy atoms21
Fraction csp30.33
Ilogp4.67
Xlogp36.32
Wlogp5.68
Mlogp4.62
Silicos-it log p5.07
Consensus log p5.27
Esol log s-6.97
Esol solubility (mg/ml)0.000056
Esol solubility (mol/l)0.0000001
Esol classPoorly sol
Ali log s-7.7
Ali solubility (mg/ml)0.0000103
Ali solubility (mol/l)1.98E-08
Ali classPoorly sol
Silicos-it logsw-9.5
Silicos-it solubility (mg/ml)0.00000016
Silicos-it solubility (mol/l)3.18E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.01
Lipinski number of violations2
Ghose number of violations3
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 violations3
Synthetic accessibility3.57
Pharmacokinetic Properties
Logs-5.738
Logd4.442
Logp5.348
F (20%)0.002
F (30%)0.018
Mdck1.72E-05
Ppb0.9673
Vdss2.156
Fu0.0307
Cyp1a2-inh0.697
Cyp1a2-sub0.472
Cyp2c19-inh0.902
Cyp2c19-sub0.124
Cl4.152
T120.131
H-ht0.86
Dili0.958
Roa0.942
Fdamdd0.924
Skinsen0.169
Ec0.003
Ei0.009
Respiratory0.542
Bcf1.799
Igc504.624
Lc505.358
Lc50dm5.366
Nr-ar0.032
Nr-ar-lbd0.011
Nr-ahr0.84
Nr-aromatase0.907
Nr-er0.635
Nr-er-lbd0.037
Nr-ppar-gamma0.944
Sr-are0.886
Sr-atad50.736
Sr-hse0.613
Sr-mmp0.694
Sr-p530.924
Vol508.958
Dense1.026
Flex0.276
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.319
Synth2.537
Fsp30.333
Mce-1861.5
Natural product-likeness-1.556
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected