General Information
ZINC ID/ Molecule Name ZINC000035050300
Molecular Weight (Da) 447
SMILES Cc1c(/C=C/N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
Molecular Formula C23Cl3N3
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000035050300
Molar Refractivity 124.275
HBA 1
HBD 0
Rotatable Bonds 4
Heavy Atoms 29
LogP 7.26
Activity (Ki) in nM 213.796
Polar Surface Area (PSA) 21.06
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000035050300
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 binding0.98446297
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.26
Ilogp4.6
Xlogp37.23
Wlogp6.77
Mlogp5.48
Silicos-it log p6.52
Consensus log p6.12
Esol log s-7.33
Esol solubility (mg/ml)0.0000207
Esol solubility (mol/l)4.63E-08
Esol classPoorly sol
Ali log s-7.5
Ali solubility (mg/ml)0.0000143
Ali solubility (mol/l)3.19E-08
Ali classPoorly sol
Silicos-it logsw-8.37
Silicos-it solubility (mg/ml)0.0000019
Silicos-it solubility (mol/l)4.25E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.89
Lipinski number of violations1
Ghose number of violations1
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 accessibility3.58
Pharmacokinetic Properties
Logs-7.145
Logd5.021
Logp6.649
F (20%)0.002
F (30%)0.008
Mdck-
Ppb98.58%
Vdss0.909
Fu2.41%
Cyp1a2-inh0.474
Cyp1a2-sub0.662
Cyp2c19-inh0.91
Cyp2c19-sub0.089
Cl6.282
T120.031
H-ht0.26
Dili0.946
Roa0.288
Fdamdd0.266
Skinsen0.35
Ec0.003
Ei0.02
Respiratory0.132
Bcf3.655
Igc505.434
Lc506.863
Lc50dm6.321
Nr-ar0.007
Nr-ar-lbd0.38
Nr-ahr0.853
Nr-aromatase0.884
Nr-er0.968
Nr-er-lbd0.465
Nr-ppar-gamma0.795
Sr-are0.954
Sr-atad50.861
Sr-hse0.79
Sr-mmp0.908
Sr-p530.977
Vol427.034
Dense1.042
Flex0.167
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores1
Qed0.42
Synth2.711
Fsp30.261
Mce-1851.586
Natural product-likeness-1.003
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected