General Information
ZINC ID/ Molecule Name ZINC000043122469
Molecular Weight (Da) 435
SMILES Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-c1ccc(C2CC2)cc1
Molecular Formula C25Cl1N4O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000043122469
Molar Refractivity 125.736
HBA 3
HBD 1
Rotatable Bonds 5
Heavy Atoms 31
LogP 6.175
Activity (Ki) in nM 79.4328
Polar Surface Area (PSA) 50.16
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000043122469
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 binding0.983
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.36
Ilogp4.68
Xlogp36.14
Wlogp5.07
Mlogp4.75
Silicos-it log p4.74
Consensus log p5.08
Esol log s-6.41
Esol solubility (mg/ml)0.000167
Esol solubility (mol/l)0.00000038
Esol classPoorly sol
Ali log s-6.98
Ali solubility (mg/ml)0.000046
Ali solubility (mol/l)0.0000001
Ali classPoorly sol
Silicos-it logsw-7.66
Silicos-it solubility (mg/ml)0.00000949
Silicos-it solubility (mol/l)2.18E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.59
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 accessibility3.57
Pharmacokinetic Properties
Logs-6.211
Logd4.614
Logp5.751
F (20%)0.002
F (30%)0.015
Mdck-
Ppb98.62%
Vdss1.545
Fu1.69%
Cyp1a2-inh0.085
Cyp1a2-sub0.811
Cyp2c19-inh0.81
Cyp2c19-sub0.777
Cl3.737
T120.02
H-ht0.779
Dili0.93
Roa0.934
Fdamdd0.724
Skinsen0.056
Ec0.003
Ei0.01
Respiratory0.832
Bcf2.266
Igc504.898
Lc505.913
Lc50dm6.01
Nr-ar0.015
Nr-ar-lbd0.006
Nr-ahr0.818
Nr-aromatase0.948
Nr-er0.784
Nr-er-lbd0.056
Nr-ppar-gamma0.509
Sr-are0.898
Sr-atad50.085
Sr-hse0.642
Sr-mmp0.941
Sr-p530.922
Vol442.434
Dense0.981
Flex0.222
Nstereo0
Nongenotoxic carcinogenicity2
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.576
Synth2.438
Fsp30.36
Mce-1864.235
Natural product-likeness-1.2
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted