General Information
ZINC ID/ Molecule Name ZINC000103230244
Molecular Weight (Da) 387
SMILES CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
Molecular Formula C24O4
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000103230244
Molar Refractivity 112.026
HBA 4
HBD 1
Rotatable Bonds 6
Heavy Atoms 28
LogP 5.872
Activity (Ki) in nM 1.698
Polar Surface Area (PSA) 55.76
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000103230244
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 binding0.975
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.62
Ilogp4.27
Xlogp36.96
Wlogp5.62
Mlogp4.03
Silicos-it log p5.38
Consensus log p5.25
Esol log s-6.38
Esol solubility (mg/ml)0.00016
Esol solubility (mol/l)0.00000041
Esol classPoorly sol
Ali log s-7.94
Ali solubility (mg/ml)0.00000439
Ali solubility (mol/l)1.14E-08
Ali classPoorly sol
Silicos-it logsw-5.99
Silicos-it solubility (mg/ml)0.000396
Silicos-it solubility (mol/l)0.00000103
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-3.72
Lipinski number of violations0
Ghose number of violations1
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations2
Synthetic accessibility4.59
Pharmacokinetic Properties
Logs-3.342
Logd5.241
Logp7.335
F (20%)0.993
F (30%)0.974
Mdck1.78E-05
Ppb0.995
Vdss5.828
Fu0.0329
Cyp1a2-inh0.279
Cyp1a2-sub0.527
Cyp2c19-inh0.879
Cyp2c19-sub0.746
Cl3.148
T120.072
H-ht0.827
Dili0.475
Roa0.221
Fdamdd0.928
Skinsen0.269
Ec0.003
Ei0.038
Respiratory0.774
Bcf2.178
Igc504.898
Lc505.905
Lc50dm6.137
Nr-ar0.193
Nr-ar-lbd0.013
Nr-ahr0.156
Nr-aromatase0.812
Nr-er0.188
Nr-er-lbd0.708
Nr-ppar-gamma0.516
Sr-are0.767
Sr-atad50.017
Sr-hse0.225
Sr-mmp0.926
Sr-p530.626
Vol419.969
Dense0.92
Flex0.353
Nstereo2
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores1
Qed0.405
Synth3.702
Fsp30.625
Mce-1874.897
Natural product-likeness1.503
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected