General Information
ZINC ID/ Molecule Name ZINC000096913506
Molecular Weight (Da) 387
SMILES CCCCCOc1ccccc1-c1cc(C(=O)N(CC(C)C)CC(C)C)no1
Molecular Formula C23N2O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096913506
Molar Refractivity 110.407
HBA 4
HBD 0
Rotatable Bonds 11
Heavy Atoms 28
LogP 6.043
Activity (Ki) in nM 21.878
Polar Surface Area (PSA) 55.57
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096913506
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 binding1.11312902
Pharmacokinetic Properties
Number of aromatic heavy atoms11
Fraction csp30.57
Ilogp4.25
Xlogp36.25
Wlogp5.66
Mlogp3.28
Silicos-it log p5.5
Consensus log p4.99
Esol log s-5.67
Esol solubility (mg/ml)8.21E-04
Esol solubility (mol/l)2.12E-06
Esol classModerately
Ali log s-7.2
Ali solubility (mg/ml)2.42E-05
Ali solubility (mol/l)6.25E-08
Ali classPoorly sol
Silicos-it logsw-7.18
Silicos-it solubility (mg/ml)2.58E-05
Silicos-it solubility (mol/l)6.67E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.22
Lipinski number of violations0
Ghose number of violations1
Veber number of violations1
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.94
Pharmacokinetic Properties
Logs-6.504
Logd5.092
Logp6.05
F (20%)0.033
F (30%)0.366
Mdck1.18E-05
Ppb0.9888
Vdss1.216
Fu0.0162
Cyp1a2-inh0.197
Cyp1a2-sub0.413
Cyp2c19-inh0.871
Cyp2c19-sub0.149
Cl4.08
T120.05
H-ht0.386
Dili0.972
Roa0.061
Fdamdd0.022
Skinsen0.038
Ec0.003
Ei0.043
Respiratory0.766
Bcf2.549
Igc505.062
Lc505.961
Lc50dm5.14
Nr-ar0.024
Nr-ar-lbd0.004
Nr-ahr0.854
Nr-aromatase0.223
Nr-er0.909
Nr-er-lbd0.011
Nr-ppar-gamma0.008
Sr-are0.563
Sr-atad50.019
Sr-hse0.012
Sr-mmp0.262
Sr-p530.004
Vol421.797
Dense0.916
Flex12
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores0
Qed0
Synth0.467
Fsp32.361
Mce-180.565
Natural product-likeness14
Alarm nmr-1.235
Bms1
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected