General Information
ZINC ID/ Molecule Name ZINC000013779274
Molecular Weight (Da) 355
SMILES C=C(CCCCCC)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
Molecular Formula C24O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013779274
Molar Refractivity 109.973
HBA 2
HBD 1
Rotatable Bonds 6
Heavy Atoms 26
LogP 7.052
Activity (Ki) in nM 3.311
Polar Surface Area (PSA) 29.46
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013779274
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 binding0.902
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.58
Ilogp4.51
Xlogp38.99
Wlogp6.99
Mlogp4.95
Silicos-it log p6.44
Consensus log p6.38
Esol log s-7.48
Esol solubility (mg/ml)0.0000118
Esol solubility (mol/l)3.34E-08
Esol classPoorly sol
Ali log s-9.5
Ali solubility (mg/ml)0.00000011
Ali solubility (mol/l)3.17E-10
Ali classPoorly sol
Silicos-it logsw-6.76
Silicos-it solubility (mg/ml)0.000062
Silicos-it solubility (mol/l)0.00000017
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-2.08
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 accessibility4.56
Pharmacokinetic Properties
Logs-2.757
Logd5.705
Logp8.432
F (20%)0.983
F (30%)0.961
Mdck1.13E-05
Ppb0.9874
Vdss7.118
Fu0.0237
Cyp1a2-inh0.299
Cyp1a2-sub0.576
Cyp2c19-inh0.827
Cyp2c19-sub0.395
Cl3.789
T120.088
H-ht0.886
Dili0.395
Roa0.121
Fdamdd0.938
Skinsen0.508
Ec0.003
Ei0.074
Respiratory0.556
Bcf2.952
Igc505.178
Lc506.458
Lc50dm6.2
Nr-ar0.125
Nr-ar-lbd0.01
Nr-ahr0.748
Nr-aromatase0.85
Nr-er0.224
Nr-er-lbd0.47
Nr-ppar-gamma0.817
Sr-are0.798
Sr-atad50.013
Sr-hse0.817
Sr-mmp0.957
Sr-p530.848
Vol402.389
Dense0.88
Flex0.353
Nstereo2
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization2
Acute aquatic toxicity0
Toxicophores1
Qed0.441
Synth3.695
Fsp30.583
Mce-1865.263
Natural product-likeness2.14
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected