General Information
ZINC ID/ Molecule Name ZINC000299827173
Molecular Weight (Da) 460
SMILES CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC(F)(F)F)c1
Molecular Formula C25F3N1O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000299827173
Molar Refractivity 121.998
HBA 3
HBD 2
Rotatable Bonds 17
Heavy Atoms 32
LogP 7.689
Activity (Ki) in nM 28.184
Polar Surface Area (PSA) 58.56
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000299827173
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 binding0.87023437
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.72
Ilogp4.77
Xlogp38.43
Wlogp8.3
Mlogp4.62
Silicos-it log p7.71
Consensus log p6.77
Esol log s-6.95
Esol solubility (mg/ml)0.0000514
Esol solubility (mol/l)0.00000011
Esol classPoorly sol
Ali log s-9.53
Ali solubility (mg/ml)0.00000013
Ali solubility (mol/l)2.96E-10
Ali classPoorly sol
Silicos-it logsw-8.79
Silicos-it solubility (mg/ml)0.00000075
Silicos-it solubility (mol/l)1.63E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.12
Lipinski number of violations1
Ghose number of violations2
Veber number of violations1
Egan number of violations1
Muegge number of violations2
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.45
Pharmacokinetic Properties
Logs-4.12
Logd4.719
Logp7.44
F (20%)1
F (30%)0.988
Mdck7.32E-06
Ppb0.995
Vdss2.223
Fu0.0119
Cyp1a2-inh0.145
Cyp1a2-sub0.634
Cyp2c19-inh0.894
Cyp2c19-sub0.273
Cl8.132
T120.079
H-ht0.329
Dili0.045
Roa0.078
Fdamdd0.752
Skinsen0.928
Ec0.004
Ei0.036
Respiratory0.916
Bcf1.18
Igc505.413
Lc505.632
Lc50dm6.285
Nr-ar0.127
Nr-ar-lbd0.004
Nr-ahr0.112
Nr-aromatase0.364
Nr-er0.5
Nr-er-lbd0.009
Nr-ppar-gamma0.825
Sr-are0.546
Sr-atad50.007
Sr-hse0.588
Sr-mmp0.951
Sr-p530.194
Vol477.424
Dense0.962
Flex2.571
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization1
Acute aquatic toxicity1
Toxicophores1
Qed0.261
Synth2.573
Fsp30.72
Mce-1813
Natural product-likeness-0.291
Alarm nmr1
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted