General Information
ZINC ID/ Molecule Name ZINC000040893738
Molecular Weight (Da) 381
SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(F)cc3)cc1OC2(C)C
Molecular Formula C25F1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040893738
Molar Refractivity 111.977
HBA 2
HBD 1
Rotatable Bonds 2
Heavy Atoms 28
LogP 6.411
Activity (Ki) in nM 12.303
Polar Surface Area (PSA) 29.46
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040893738
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 binding1.02
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.44
Ilogp4
Xlogp38.48
Wlogp6.89
Mlogp5.37
Silicos-it log p6.22
Consensus log p6.19
Esol log s-7.73
Esol solubility (mg/ml)0.00000714
Esol solubility (mol/l)1.88E-08
Esol classPoorly sol
Ali log s-8.97
Ali solubility (mg/ml)0.0000004
Ali solubility (mol/l)1.07E-09
Ali classPoorly sol
Silicos-it logsw-7.5
Silicos-it solubility (mg/ml)0.0000121
Silicos-it solubility (mol/l)3.17E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-2.6
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 accessibility4.4
Pharmacokinetic Properties
Logs-3.458
Logd5.15
Logp7.788
F (20%)0.905
F (30%)0.929
Mdck1.51E-05
Ppb1.0084
Vdss5.076
Fu0.023
Cyp1a2-inh0.136
Cyp1a2-sub0.707
Cyp2c19-inh0.824
Cyp2c19-sub0.622
Cl3.239
T120.038
H-ht0.943
Dili0.092
Roa0.171
Fdamdd0.957
Skinsen0.19
Ec0.004
Ei0.338
Respiratory0.272
Bcf3.151
Igc505.083
Lc506.219
Lc50dm6.631
Nr-ar0.052
Nr-ar-lbd0.006
Nr-ahr0.108
Nr-aromatase0.866
Nr-er0.177
Nr-er-lbd0.403
Nr-ppar-gamma0.61
Sr-are0.784
Sr-atad50.004
Sr-hse0.32
Sr-mmp0.944
Sr-p530.429
Vol411.923
Dense0.923
Flex0.091
Nstereo2
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity1
Toxicophores1
Qed0.605
Synth3.53
Fsp30.44
Mce-1888.5
Natural product-likeness1.141
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected