General Information
ZINC ID/ Molecule Name ZINC000028822072
Molecular Weight (Da) 365
SMILES CCCCCCC1(c2ccc(-c3cc(C)cc(C)c3)c(O)c2)CCCCC1
Molecular Formula C26O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028822072
Molar Refractivity 116.642
HBA 1
HBD 1
Rotatable Bonds 7
Heavy Atoms 27
LogP 8.732
Activity (Ki) in nM 1.698
Polar Surface Area (PSA) 20.23
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028822072
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 binding1.046
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.54
Ilogp4.91
Xlogp39.71
Wlogp7.85
Mlogp5.94
Silicos-it log p8.16
Consensus log p7.31
Esol log s-8.08
Esol solubility (mg/ml)0.000003
Esol solubility (mol/l)8.23E-09
Esol classPoorly sol
Ali log s-10.05
Ali solubility (mg/ml)3.23E-08
Ali solubility (mol/l)8.87E-11
Ali classInsoluble
Silicos-it logsw-9.13
Silicos-it solubility (mg/ml)0.00000027
Silicos-it solubility (mol/l)7.41E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-1.63
Lipinski number of violations1
Ghose number of violations1
Veber number of violations0
Egan number of violations1
Muegge number of violations2
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.23
Pharmacokinetic Properties
Logs-6.762
Logd5.491
Logp8.832
F (20%)0.969
F (30%)0.999
Mdck5.95E-06
Ppb0.9981
Vdss1.643
Fu0.0081
Cyp1a2-inh0.254
Cyp1a2-sub0.502
Cyp2c19-inh0.538
Cyp2c19-sub0.112
Cl4.51
T120.045
H-ht0.148
Dili0.035
Roa0.132
Fdamdd0.765
Skinsen0.656
Ec0.006
Ei0.925
Respiratory0.802
Bcf2.392
Igc505.616
Lc506.223
Lc50dm6.197
Nr-ar0.035
Nr-ar-lbd0.005
Nr-ahr0.279
Nr-aromatase0.403
Nr-er0.493
Nr-er-lbd0.201
Nr-ppar-gamma0.801
Sr-are0.781
Sr-atad50.012
Sr-hse0.415
Sr-mmp0.962
Sr-p530.09
Vol425.554
Dense0.856
Flex0.389
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores1
Qed0.496
Synth2.432
Fsp30.538
Mce-1841.4
Natural product-likeness0.522
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected