General Information
ZINC ID/ Molecule Name ZINC000095553338
Molecular Weight (Da) 304
SMILES CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C
Molecular Formula C18N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000095553338
Molar Refractivity 87.091
HBA 2
HBD 1
Rotatable Bonds 6
Heavy Atoms 22
LogP 3.914
Activity (Ki) in nM 24.547
Polar Surface Area (PSA) 51.1
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000095553338
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 binding0.86450511
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.67
Ilogp3.57
Xlogp33.74
Wlogp3.41
Mlogp2.03
Silicos-it log p3.76
Consensus log p3.3
Esol log s-3.82
Esol solubility (mg/ml)4.57E-02
Esol solubility (mol/l)1.50E-04
Esol classSoluble
Ali log s-4.51
Ali solubility (mg/ml)9.51E-03
Ali solubility (mol/l)3.12E-05
Ali classModerately
Silicos-it logsw-4.92
Silicos-it solubility (mg/ml)3.63E-03
Silicos-it solubility (mol/l)1.19E-05
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.5
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 violations1
Synthetic accessibility2.64
Pharmacokinetic Properties
Logs-3.655
Logd2.472
Logp3.229
F (20%)0.816
F (30%)0.736
Mdck2.41E-05
Ppb0.7931
Vdss1.312
Fu0.1384
Cyp1a2-inh0.348
Cyp1a2-sub0.867
Cyp2c19-inh0.639
Cyp2c19-sub0.53
Cl3.693
T120.077
H-ht0.258
Dili0.491
Roa0.176
Fdamdd0.642
Skinsen0.304
Ec0.003
Ei0.03
Respiratory0.047
Bcf0.441
Igc503.901
Lc503.984
Lc50dm4.201
Nr-ar0.114
Nr-ar-lbd0.002
Nr-ahr0.053
Nr-aromatase0.892
Nr-er0.171
Nr-er-lbd0.005
Nr-ppar-gamma0.04
Sr-are0.233
Sr-atad50.019
Sr-hse0.464
Sr-mmp0.353
Sr-p530.347
Vol331.799
Dense0.917
Flex14
Nstereo0.5
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores0
Qed0
Synth0.819
Fsp32.279
Mce-180.667
Natural product-likeness28.8
Alarm nmr-0.887
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted