Canonical Smiles : COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O
Inchi Key : JWRQVQWBNRGGPK-HWKANZROSA-N
IUPAC : [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Pubchem ID : 13962927
Smiles : COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.11
Volume : 334.109
Density : 1.066
nHA : 9
nHD : 5
nRot : 6
nRing : 2
Max Ring : 6
nHet: 9
fChar : 0
nRig : 14
Flexibility : 0.429
Stereo Centers : 5
TPSA : 145.91
logS : -1.233
logP: -0.396
logD7.4 : 0.549
ABSORPTION
Caco-2 Permeability : -6.017
MDCK Permeability : 0.000185197
Pgp-inhibitor : 0.001
Pgp-substrate : 0.727
HIA : 0.917
F20% : 0.645
F30% : 0.99
DISTRIBUTION
PPB : 0.680969
VD : 0.414
BBB Penetration : 0.743
Fu : 0.348452
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.061
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.308
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.736
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.3
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.038
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MEDICINAL CHEMISTRY
QED : 0.323
SAscore : 3.612
Fsp : 0.438
MCE-18 : 51.522
NPscore : 1.971
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.07
DILI : 0.066
AMES Toxicity : 0.331
Rat Oral Acute Toxicity : 0.243
FDAMDD : 0.016
Skin Sensitization : 0.12
Carcinogencity : 0.213
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.042
Bioconcentration Factor : 0.586
IGC50 : 3.347
LC50FM : 3.592
LC50DM : 4.841
NR-AR : 0.094
NR-AR-LBD: 0.571
NR-AhR : 0.033
NR-Aromatase : 0.138
NR-ER : 0.116
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.272
SR-ARE : 0.326
SR-ATAD5 : 0.51
SR-HSE : 0.323
SR-MMP : 0.22
SR-p53 : 0.644
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.816
t1/2 : 0.821
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