General Information
ZINC ID/ Molecule Name ZINC000026288774
Molecular Weight (Da) 371
SMILES CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
Molecular Formula C25O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000026288774
Molar Refractivity 114.745
HBA 2
HBD 1
Rotatable Bonds 6
Heavy Atoms 27
LogP 7.5
Activity (Ki) in nM 0.4571
Polar Surface Area (PSA) 29.46
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000026288774
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 binding0.96
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.68
Ilogp4.71
Xlogp39.07
Wlogp7.32
Mlogp5.25
Silicos-it log p6.67
Consensus log p6.6
Esol log s-7.62
Esol solubility (mg/ml)0.00000889
Esol solubility (mol/l)0.00000002
Esol classPoorly sol
Ali log s-9.58
Ali solubility (mg/ml)9.71E-08
Ali solubility (mol/l)2.62E-10
Ali classPoorly sol
Silicos-it logsw-6.76
Silicos-it solubility (mg/ml)0.0000637
Silicos-it solubility (mol/l)0.00000017
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-2.12
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 alerts1
Leadlikeness number of violations2
Synthetic accessibility5.01
Pharmacokinetic Properties
Logs-3.891
Logd6.098
Logp9.015
F (20%)0.999
F (30%)0.992
Mdck-
Ppb100.48%
Vdss8.792
Fu3.72%
Cyp1a2-inh0.191
Cyp1a2-sub0.874
Cyp2c19-inh0.783
Cyp2c19-sub0.883
Cl4.895
T120.046
H-ht0.951
Dili0.639
Roa0.315
Fdamdd0.926
Skinsen0.254
Ec0.005
Ei0.301
Respiratory0.213
Bcf2.846
Igc505.238
Lc506.52
Lc50dm6.39
Nr-ar0.174
Nr-ar-lbd0.005
Nr-ahr0.102
Nr-aromatase0.716
Nr-er0.135
Nr-er-lbd0.344
Nr-ppar-gamma0.521
Sr-are0.49
Sr-atad50.005
Sr-hse0.077
Sr-mmp0.952
Sr-p530.461
Vol422.321
Dense0.877
Flex0.375
Nstereo4
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity-
Toxicophores1
Qed0.42
Synth3.997
Fsp30.68
Mce-1868
Natural product-likeness1.979
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected