Canonical Smiles : Cccccccccccccccccccccccc(=O)O[Si](C)(C)C1=C(C(=C(C(=C1F)F)F)F)F
Inchi Key : Owfnbrhfiacqsn-Uhfffaoysa-N
IUPAC : [Dimethyl-(2,3,4,5,6-Pentafluorophenyl)Silyl] Tetracosanoate
Pubchem ID : 6426598
Smiles : CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 592.37
Volume : 38793000
Density : 0
nHA : 2
nHD : 0
nRot : 25
nRing : 1
Max Ring : 6
nHet: 8
fChar : 0
nRig : 7
Flexibility : 3.571
Stereo Centers : 0
TPSA : 26.3
logS : -7.981
logP: 12.191
logD7.4 : 5.599
ABSORPTION
Caco-2 Permeability : -5.462
MDCK Permeability : 0.00000489562
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.001
F20% : 0.03
F30% : 0.681
DISTRIBUTION
PPB : 1.01607
VD : 8.257
BBB Penetration : 0.002
Fu : 0.000934611
METABOLISM
CYP 1A2 inhibitor : 0.049
CYP 1A2 substrate : 0.157
CYP 2C19 inhibitor : 0.158
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.079
CYP 2C9 substrate : 0.998
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.011
CYP 3A4 inhibitor : 0.184
CYP 3A4 substrate : 0.013
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MEDICINAL CHEMISTRY
QED : 0.039
SAscore : 2.737
Fsp : 0.781
MCE-18 : 13
NPscore : -0.053
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.101
H-HT : 0.116
DILI : 0.639
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.162
FDAMDD : 0.741
Skin Sensitization : 0.965
Carcinogencity : 0.04
Eye Corrosion : 0.953
Eye Irritation : 0.98
Respiratory Toxicity : 0.434
Bioconcentration Factor : 1.251
IGC50 : 6.627
LC50FM : 5.697
LC50DM : 6.95
NR-AR : 0.291
NR-AR-LBD: 0.246
NR-AhR : 0.051
NR-Aromatase : 0.278
NR-ER : 0.323
NR-ER-LBD : 0.147
NR-PPAR-gamma : 0.327
SR-ARE : 0.696
SR-ATAD5 : 0.001
SR-HSE : 0.268
SR-MMP : 0.021
SR-p53 : 0.161
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.811
t1/2 : 0.008
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