General Information
ZINC ID/ Molecule Name ZINC000096929216
Molecular Weight (Da) 359
SMILES CCCCn1c2c(cc(C(=O)NC3CCCCC3)c1=O)CCCCCC2
Molecular Formula C22N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096929216
Molar Refractivity 105.614
HBA 2
HBD 1
Rotatable Bonds 5
Heavy Atoms 26
LogP 5.698
Activity (Ki) in nM 12.0226
Polar Surface Area (PSA) 51.1
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096929216
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 binding0.699
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.73
Ilogp3.7
Xlogp34.77
Wlogp4.37
Mlogp3.75
Silicos-it log p4.76
Consensus log p4.27
Esol log s-4.84
Esol solubility (mg/ml)0.00515
Esol solubility (mol/l)0.0000144
Esol classModerately
Ali log s-5.57
Ali solubility (mg/ml)0.000956
Ali solubility (mol/l)0.00000267
Ali classModerately
Silicos-it logsw-5.77
Silicos-it solubility (mg/ml)0.000613
Silicos-it solubility (mol/l)0.00000171
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.1
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.41
Pharmacokinetic Properties
Logs-5.994
Logd4.178
Logp5.605
F (20%)0.901
F (30%)0.999
Mdck-
Ppb97.08%
Vdss1.223
Fu1.31%
Cyp1a2-inh0.334
Cyp1a2-sub0.402
Cyp2c19-inh0.721
Cyp2c19-sub0.143
Cl4.172
T120.064
H-ht0.84
Dili0.42
Roa0.835
Fdamdd0.773
Skinsen0.677
Ec0.003
Ei0.021
Respiratory0.325
Bcf1.098
Igc505.078
Lc504.805
Lc50dm5.368
Nr-ar0.214
Nr-ar-lbd0.004
Nr-ahr0.245
Nr-aromatase0.794
Nr-er0.325
Nr-er-lbd0.012
Nr-ppar-gamma0.96
Sr-are0.518
Sr-atad50.009
Sr-hse0.395
Sr-mmp0.77
Sr-p530.693
Vol392.427
Dense0.913
Flex0.286
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.85
Synth2.323
Fsp30.727
Mce-1842.105
Natural product-likeness-1.003
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted