Canonical Smiles : C1=Cc(=C(C=C1C=Cc(=O)Oc2C(C(C(C(O2)Co)O)O)O)O)O
Inchi Key : Wqsdyzzeibapin-Vbqorrljsa-N
IUPAC : [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
Pubchem ID : 5281761
Smiles : O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.1
Volume : 316.813
Density : 1.08
nHA : 9
nHD : 6
nRot : 5
nRing : 2
Max Ring : 6
nHet: 9
fChar : 0
nRig : 14
Flexibility : 0.357
Stereo Centers : 5
TPSA : 156.91
logS : -1.155
logP: -0.584
logD7.4 : 0.165
ABSORPTION
Caco-2 Permeability : -6.171
MDCK Permeability : 0.000181538
Pgp-inhibitor : 0
Pgp-substrate : 0.63
HIA : 0.881
F20% : 0.195
F30% : 0.996
DISTRIBUTION
PPB : 0.639595
VD : 0.492
BBB Penetration : 0.807
Fu : 0.464411
METABOLISM
CYP 1A2 inhibitor : 0.062
CYP 1A2 substrate : 0.026
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.592
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.213
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.02
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MEDICINAL CHEMISTRY
QED : 0.217
SAscore : 3.703
Fsp : 0.4
MCE-18 : 52.143
NPscore : 2.126
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.063
DILI : 0.068
AMES Toxicity : 0.56
Rat Oral Acute Toxicity : 0.539
FDAMDD : 0.011
Skin Sensitization : 0.486
Carcinogencity : 0.207
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.037
Bioconcentration Factor : 0.552
IGC50 : 3.467
LC50FM : 3.858
LC50DM : 4.975
NR-AR : 0.029
NR-AR-LBD: 0.677
NR-AhR : 0.12
NR-Aromatase : 0.104
NR-ER : 0.136
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.392
SR-ARE : 0.414
SR-ATAD5 : 0.469
SR-HSE : 0.743
SR-MMP : 0.364
SR-p53 : 0.567
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.92
t1/2 : 0.842
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