General Information
ZINC ID/ Molecule Name ZINC000013814015
Molecular Weight (Da) 453
SMILES CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OCCC)cc1-2
Molecular Formula C29O4
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013814015
Molar Refractivity 134.202
HBA 4
HBD 0
Rotatable Bonds 11
Heavy Atoms 33
LogP 8.061
Activity (Ki) in nM 213.796
Polar Surface Area (PSA) 44.76
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013814015
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		+
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding1.00360751
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.55
Ilogp5.65
Xlogp38.78
Wlogp7.7
Mlogp5.15
Silicos-it log p8.34
Consensus log p7.12
Esol log s-7.72
Esol solubility (mg/ml)0.00000861
Esol solubility (mol/l)0.00000001
Esol classPoorly sol
Ali log s-9.6
Ali solubility (mg/ml)0.00000011
Ali solubility (mol/l)2.50E-10
Ali classPoorly sol
Silicos-it logsw-9.81
Silicos-it solubility (mg/ml)7.01E-08
Silicos-it solubility (mol/l)1.55E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-2.83
Lipinski number of violations1
Ghose number of violations3
Veber number of violations1
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility4.32
Pharmacokinetic Properties
Logs-6.868
Logd5.57
Logp8.353
F (20%)0.998
F (30%)0.975
Mdck9.48E-06
Ppb1.0019
Vdss4.392
Fu0.0278
Cyp1a2-inh0.143
Cyp1a2-sub0.751
Cyp2c19-inh0.642
Cyp2c19-sub0.156
Cl4.409
T120.02
H-ht0.042
Dili0.851
Roa0.05
Fdamdd0.084
Skinsen0.055
Ec0.003
Ei0.1
Respiratory0.402
Bcf1.764
Igc505.584
Lc506.409
Lc50dm6.549
Nr-ar0.133
Nr-ar-lbd0.013
Nr-ahr0.313
Nr-aromatase0.832
Nr-er0.414
Nr-er-lbd0.834
Nr-ppar-gamma0.065
Sr-are0.609
Sr-atad50.019
Sr-hse0.125
Sr-mmp0.881
Sr-p530.52
Vol501.176
Dense0.902
Flex0.647
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores0
Qed0.272
Synth2.736
Fsp30.552
Mce-1847.022
Natural product-likeness0.531
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected