General Information
ZINC ID/ Molecule Name ZINC000095605498
Molecular Weight (Da) 298
SMILES CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2)c1=O
Molecular Formula C18N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000095605498
Molar Refractivity 87.853
HBA 2
HBD 1
Rotatable Bonds 5
Heavy Atoms 22
LogP 3.753
Activity (Ki) in nM 89.125
Polar Surface Area (PSA) 51.1
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000095605498
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 binding1.07350158
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.33
Ilogp3.5
Xlogp32.97
Wlogp3.33
Mlogp2.87
Silicos-it log p3.79
Consensus log p3.29
Esol log s-3.57
Esol solubility (mg/ml)8.06E-02
Esol solubility (mol/l)2.70E-04
Esol classSoluble
Ali log s-3.71
Ali solubility (mg/ml)5.87E-02
Ali solubility (mol/l)1.97E-04
Ali classSoluble
Silicos-it logsw-5.99
Silicos-it solubility (mg/ml)3.05E-04
Silicos-it solubility (mol/l)1.02E-06
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.01
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 violations0
Synthetic accessibility2.66
Pharmacokinetic Properties
Logs-4.781
Logd3.625
Logp3.639
F (20%)0.007
F (30%)0.248
Mdck2.13E-05
Ppb0.9194
Vdss0.858
Fu0.0569
Cyp1a2-inh0.608
Cyp1a2-sub0.935
Cyp2c19-inh0.662
Cyp2c19-sub0.657
Cl3.65
T120.221
H-ht0.296
Dili0.893
Roa0.04
Fdamdd0.273
Skinsen0.343
Ec0.003
Ei0.233
Respiratory0.468
Bcf1.045
Igc504.132
Lc505.049
Lc50dm4.659
Nr-ar0.057
Nr-ar-lbd0.003
Nr-ahr0.914
Nr-aromatase0.161
Nr-er0.208
Nr-er-lbd0.011
Nr-ppar-gamma0.032
Sr-are0.137
Sr-atad50.083
Sr-hse0.034
Sr-mmp0.356
Sr-p530.358
Vol323.89
Dense0.921
Flex14
Nstereo0.429
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity4
Toxicophores0
Qed0
Synth0.918
Fsp31.96
Mce-180.333
Natural product-likeness13
Alarm nmr-1.225
Bms0
Chelating0
Pfizer4
GskRejected
GoldentriangleAccepted