General Information
ZINC ID/ Molecule Name ZINC000027106791
Molecular Weight (Da) 543
SMILES CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCCI)[C@@H]1CC[C@@H](CO)C[C@@H]21
Molecular Formula C27I1O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000027106791
Molar Refractivity 138.108
HBA 3
HBD 2
Rotatable Bonds 10
Heavy Atoms 31
LogP 8.181
Activity (Ki) in nM 4.266
Polar Surface Area (PSA) 49.69
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000027106791
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 binding0.742
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.78
Ilogp4.93
Xlogp38.67
Wlogp7.5
Mlogp5.26
Silicos-it log p7.77
Consensus log p6.82
Esol log s-8.15
Esol solubility (mg/ml)0.00000385
Esol solubility (mol/l)7.10E-09
Esol classPoorly sol
Ali log s-9.59
Ali solubility (mg/ml)0.00000013
Ali solubility (mol/l)2.56E-10
Ali classPoorly sol
Silicos-it logsw-8.19
Silicos-it solubility (mg/ml)0.00000354
Silicos-it solubility (mol/l)6.53E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.45
Lipinski number of violations2
Ghose number of violations4
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.17
Pains number of alerts0
Brenk number of alerts2
Leadlikeness number of violations3
Synthetic accessibility5.32
Pharmacokinetic Properties
Logs-5.032
Logd5.821
Logp8.911
F (20%)0.889
F (30%)0.86
Mdck1.40E-05
Ppb0.9936
Vdss2.857
Fu0.0215
Cyp1a2-inh0.128
Cyp1a2-sub0.84
Cyp2c19-inh0.45
Cyp2c19-sub0.905
Cl4.526
T120.075
H-ht0.531
Dili0.221
Roa0.275
Fdamdd0.93
Skinsen0.915
Ec0.017
Ei0.266
Respiratory0.909
Bcf1.762
Igc505.554
Lc505.607
Lc50dm6.175
Nr-ar0.204
Nr-ar-lbd0.008
Nr-ahr0.08
Nr-aromatase0.799
Nr-er0.221
Nr-er-lbd0.015
Nr-ppar-gamma0.772
Sr-are0.64
Sr-atad50.008
Sr-hse0.28
Sr-mmp0.961
Sr-p530.902
Vol493.617
Dense1.098
Flex0.625
Nstereo4
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		4
Surechembl0
Nonbiodegradable1
Skin sensitization2
Acute aquatic toxicity1
Toxicophores2
Qed0.183
Synth4.264
Fsp30.778
Mce-1872.417
Natural product-likeness1.586
Alarm nmr1
Bms1
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected