Canonical Smiles : C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O
Inchi Key : LVFCLUMIBMHAFL-HMUNZLOLSA-N
IUPAC : [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
Pubchem ID : 12314096
Smiles : C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.09
Volume : 267.277
Density : 1.063
nHA : 7
nHD : 4
nRot : 4
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 5
TPSA : 116.45
logS : -1.337
logP: -0.333
logD7.4 : 0.812
ABSORPTION
Caco-2 Permeability : -5.49
MDCK Permeability : 0.000335306
Pgp-inhibitor : 0.001
Pgp-substrate : 0.007
HIA : 0.864
F20% : 0.034
F30% : 0.967
DISTRIBUTION
PPB : 0.277276
VD : 0.402
BBB Penetration : 0.687
Fu : 0.575194
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.038
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.101
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.173
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.035
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MEDICINAL CHEMISTRY
QED : 0.507
SAscore : 3.209
Fsp : 0.462
MCE-18 : 45.842
NPscore : 1.756
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.016
DILI : 0.875
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.002
Skin Sensitization : 0.061
Carcinogencity : 0.04
Eye Corrosion : 0.003
Eye Irritation : 0.027
Respiratory Toxicity : 0.015
Bioconcentration Factor : 0.398
IGC50 : 2.916
LC50FM : 2.715
LC50DM : 4.117
NR-AR : 0.358
NR-AR-LBD: 0.118
NR-AhR : 0.008
NR-Aromatase : 0.009
NR-ER : 0.127
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.004
SR-ARE : 0.037
SR-ATAD5 : 0.104
SR-HSE : 0.007
SR-MMP : 0.011
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.424
t1/2 : 0.629
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