General Information
ZINC ID/ Molecule Name ZINC000064548621
Molecular Weight (Da) 387
SMILES CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)CCC1
Molecular Formula C25H38O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000064548621
Molar Refractivity 113.74
HBA 3
HBD 2
Rotatable Bonds 6
Heavy Atoms 28
LogP 6.301
Activity (Ki) in nM 0.1585
Polar Surface Area (PSA) 49.69
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000064548621
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 binding0.849
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.76
Ilogp4.3
Xlogp37.17
Wlogp6.2
Mlogp4.46
Silicos-it log p6.05
Consensus log p5.64
Esol log s-6.52
Esol solubility (mg/ml)0.000118
Esol solubility (mol/l)0.0000003
Esol classPoorly sol
Ali log s-8.03
Ali solubility (mg/ml)0.00000357
Ali solubility (mol/l)9.23E-09
Ali classPoorly sol
Silicos-it logsw-6.44
Silicos-it solubility (mg/ml)0.00014
Silicos-it solubility (mol/l)0.00000036
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.57
Lipinski number of violations1
Ghose number of violations1
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.76
Pharmacokinetic Properties
Logs-3.978
Logd5.328
Logp7.606
F (20%)0.964
F (30%)0.94
Mdck-
Ppb99.20%
Vdss2.081
Fu1.68%
Cyp1a2-inh0.143
Cyp1a2-sub0.909
Cyp2c19-inh0.594
Cyp2c19-sub0.868
Cl3.66
T120.082
H-ht0.774
Dili0.022
Roa0.209
Fdamdd0.97
Skinsen0.171
Ec0.004
Ei0.283
Respiratory0.867
Bcf2.566
Igc505.227
Lc506.301
Lc50dm5.946
Nr-ar0.426
Nr-ar-lbd0.004
Nr-ahr0.431
Nr-aromatase0.803
Nr-er0.278
Nr-er-lbd0.252
Nr-ppar-gamma0.854
Sr-are0.745
Sr-atad50.006
Sr-hse0.653
Sr-mmp0.966
Sr-p530.828
Vol425.192
Dense0.908
Flex0.3
Nstereo3
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity-
Toxicophores1
Qed0.572
Synth3.85
Fsp30.76
Mce-1887.5
Natural product-likeness2.113
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected