General Information
ZINC ID/ Molecule Name ZINC000095601584
Molecular Weight (Da) 383
SMILES CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
Molecular Formula C25O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000095601584
Molar Refractivity 109.978
HBA 3
HBD 2
Rotatable Bonds 1
Heavy Atoms 28
LogP 4.944
Activity (Ki) in nM 257.04
Polar Surface Area (PSA) 49.69
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000095601584
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 binding0.60048508
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.76
Ilogp3.73
Xlogp35.87
Wlogp5.28
Mlogp4.46
Silicos-it log p4.6
Consensus log p4.79
Esol log s-6
Esol solubility (mg/ml)0.00038
Esol solubility (mol/l)0.00000099
Esol classPoorly sol
Ali log s-6.69
Ali solubility (mg/ml)0.0000788
Ali solubility (mol/l)0.0000002
Ali classPoorly sol
Silicos-it logsw-5
Silicos-it solubility (mg/ml)0.00382
Silicos-it solubility (mol/l)0.00000998
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-4.47
Lipinski number of violations1
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility6.05
Pharmacokinetic Properties
Logs-4.404
Logd5.02
Logp6.668
F (20%)0.213
F (30%)0.145
Mdck2.42E-05
Ppb0.9581
Vdss1.941
Fu0.0143
Cyp1a2-inh0.069
Cyp1a2-sub0.807
Cyp2c19-inh0.62
Cyp2c19-sub0.696
Cl5.707
T120.069
H-ht0.732
Dili0.021
Roa0.101
Fdamdd0.926
Skinsen0.047
Ec0.003
Ei0.049
Respiratory0.904
Bcf3.324
Igc504.983
Lc506.192
Lc50dm6.325
Nr-ar0.022
Nr-ar-lbd0.006
Nr-ahr0.82
Nr-aromatase0.905
Nr-er0.406
Nr-er-lbd0.269
Nr-ppar-gamma0.749
Sr-are0.749
Sr-atad50.009
Sr-hse0.911
Sr-mmp0.966
Sr-p530.873
Vol408.079
Dense0.937
Flex0.036
Nstereo3
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity2
Toxicophores2
Qed0.695
Synth5.001
Fsp30.76
Mce-18128.273
Natural product-likeness1.571
Alarm nmr0
Bms0
Chelating0
Pfizer2
GskRejected
GoldentriangleRejected