Canonical Smiles : C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O
Inchi Key : AELQNMHOLDHBFA-DKBOKBLXSA-N
IUPAC : (2S,3S,4S,5R,6S)-6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Pubchem ID : 49844972
Smiles : O=C(O)CCc1ccc(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.09
Volume : 325.603
Density : 1.1
nHA : 10
nHD : 6
nRot : 6
nRing : 2
Max Ring : 6
nHet: 10
fChar : 0
nRig : 14
Flexibility : 0.429
Stereo Centers : 5
TPSA : 173.98
logS : -1.472
logP: -0.837
logD7.4 : 0.61
ABSORPTION
Caco-2 Permeability : -6.296
MDCK Permeability : 0.00019422
Pgp-inhibitor : 0
Pgp-substrate : 0.104
HIA : 0.877
F20% : 0.106
F30% : 0.998
DISTRIBUTION
PPB : 0.680249
VD : 0.315
BBB Penetration : 0.207
Fu : 0.328126
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.014
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.04
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.701
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.13
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.001
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MEDICINAL CHEMISTRY
QED : 0.358
SAscore : 3.598
Fsp : 0.467
MCE-18 : 55.273
NPscore : 1.709
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.14
DILI : 0.655
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.067
FDAMDD : 0.004
Skin Sensitization : 0.025
Carcinogencity : 0.031
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.021
Bioconcentration Factor : 0.147
IGC50 : 2.72
LC50FM : 3.206
LC50DM : 4.173
NR-AR : 0.622
NR-AR-LBD: 0.533
NR-AhR : 0.111
NR-Aromatase : 0.007
NR-ER : 0.124
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.624
SR-ARE : 0.071
SR-ATAD5 : 0.013
SR-HSE : 0.009
SR-MMP : 0.061
SR-p53 : 0.042
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.596
t1/2 : 0.917
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