General Information
ZINC ID/ Molecule Name ZINC000013676070
Molecular Weight (Da) 489
SMILES O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
Molecular Formula C25Cl3N3O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013676070
Molar Refractivity 131.074
HBA 2
HBD 1
Rotatable Bonds 3
Heavy Atoms 32
LogP 8.078
Activity (Ki) in nM 0.646
Polar Surface Area (PSA) 46.92
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013676070
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 binding1.118
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.36
Ilogp4.8
Xlogp37.69
Wlogp7.05
Mlogp5.7
Silicos-it log p6.54
Consensus log p6.36
Esol log s-7.84
Esol solubility (mg/ml)0.00000699
Esol solubility (mol/l)1.43E-08
Esol classPoorly sol
Ali log s-8.52
Ali solubility (mg/ml)0.00000149
Ali solubility (mol/l)3.04E-09
Ali classPoorly sol
Silicos-it logsw-9.39
Silicos-it solubility (mg/ml)0.00000019
Silicos-it solubility (mol/l)4.05E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.82
Lipinski number of violations1
Ghose number of violations3
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.67
Pharmacokinetic Properties
Logs-7.795
Logd5.062
Logp7.275
F (20%)0.001
F (30%)0.076
Mdck6.51E-06
Ppb0.9808
Vdss2.775
Fu0.0126
Cyp1a2-inh0.288
Cyp1a2-sub0.424
Cyp2c19-inh0.891
Cyp2c19-sub0.117
Cl3.442
T120.01
H-ht0.56
Dili0.941
Roa0.902
Fdamdd0.768
Skinsen0.127
Ec0.003
Ei0.009
Respiratory0.215
Bcf2.715
Igc505.358
Lc505.931
Lc50dm5.983
Nr-ar0.025
Nr-ar-lbd0.102
Nr-ahr0.904
Nr-aromatase0.861
Nr-er0.702
Nr-er-lbd0.043
Nr-ppar-gamma0.913
Sr-are0.937
Sr-atad50.228
Sr-hse0.731
Sr-mmp0.95
Sr-p530.972
Vol461.859
Dense1.055
Flex0.138
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores1
Qed0.429
Synth2.451
Fsp30.36
Mce-1868.294
Natural product-likeness-1.264
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected