Canonical Smiles : C1=CC=C(C=C1)COC2C(C(C(C(O2)COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
Inchi Key : JIMPIJVFQGNCEM-UJPOAAIJSA-N
IUPAC : [(2R,3R,4S,5R,6R)-6-phenylmethoxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
Pubchem ID : 6428161
Smiles : O=C(OCC1OC(OCc2ccccc2)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C(F)(F)F
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 654.04
Volume : 496.917
Density : 1.316
nHA : 10
nHD : 0
nRot : 16
nRing : 2
Max Ring : 6
nHet: 22
fChar : 0
nRig : 16
Flexibility : 1
Stereo Centers : 5
TPSA : 123.66
logS : -4.85
logP: 4.529
logD7.4 : 4.111
ABSORPTION
Caco-2 Permeability : -4.971
MDCK Permeability : 0.0000262686
Pgp-inhibitor : 0.997
Pgp-substrate : 0.002
HIA : 0.031
F20% : 0.977
F30% : 0.484
DISTRIBUTION
PPB : 0.96957
VD : 0.87
BBB Penetration : 0.312
Fu : 0.0120311
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.077
CYP 2C19 inhibitor : 0.168
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.007
CYP 2D6 inhibitor : 0.952
CYP 2D6 substrate : 0.094
CYP 3A4 inhibitor : 0.071
CYP 3A4 substrate : 0.242
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MEDICINAL CHEMISTRY
QED : 0.234
SAscore : 4.311
Fsp : 0.524
MCE-18 : 92.75
NPscore : 0.614
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.11
H-HT : 0.789
DILI : 0.979
AMES Toxicity : 0.365
Rat Oral Acute Toxicity : 0.673
FDAMDD : 0.005
Skin Sensitization : 0.763
Carcinogencity : 0.32
Eye Corrosion : 0.404
Eye Irritation : 0.061
Respiratory Toxicity : 0.82
Bioconcentration Factor : 1.274
IGC50 : 3.881
LC50FM : 4.466
LC50DM : 7.067
NR-AR : 0.084
NR-AR-LBD: 0.274
NR-AhR : 0.004
NR-Aromatase : 0.492
NR-ER : 0.307
NR-ER-LBD : 0.741
NR-PPAR-gamma : 0.169
SR-ARE : 0.614
SR-ATAD5 : 0.075
SR-HSE : 0.047
SR-MMP : 0.143
SR-p53 : 0.712
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.002
t1/2 : 0.003
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