Canonical Smiles : C1=CC(=C(C=C1C=C(C(=O)O)O)O)O
Inchi Key : LEVWXDHUVBDUSV-YWEYNIOJSA-N
IUPAC : (Z)-3-(3,4-dihydroxyphenyl)-2-hydroxyprop-2-enoic acid
Pubchem ID : 11063337
Smiles : C1=CC(=C(C=C1C=C(C(=O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.04
Volume : 186.433
Density : 1.052
nHA : 5
nHD : 3
nRot : 3
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 0
TPSA : 94.83
logS : -0.67
logP: 0.143
logD7.4 : 0.049
ABSORPTION
Caco-2 Permeability : -5.526
MDCK Permeability : 0.00000642482
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.262
F20% : 0.941
F30% : 0.878
DISTRIBUTION
PPB : 0.57128
VD : 0.361
BBB Penetration : 0.101
Fu : 0.373258
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.05
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.336
CYP 2C9 substrate : 0.515
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.17
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.105
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MEDICINAL CHEMISTRY
QED : 0.477
SAscore : 2.135
Fsp : 0.111
MCE-18 : 8
NPscore : 0.873
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.449
DILI : 0.836
AMES Toxicity : 0.193
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.003
Skin Sensitization : 0.537
Carcinogencity : 0.051
Eye Corrosion : 0.219
Eye Irritation : 0.942
Respiratory Toxicity : 0.075
Bioconcentration Factor : 0.457
IGC50 : 2.739
LC50FM : 3.426
LC50DM : 3.93
NR-AR : 0.025
NR-AR-LBD: 0.07
NR-AhR : 0.556
NR-Aromatase : 0.01
NR-ER : 0.302
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.379
SR-ARE : 0.346
SR-ATAD5 : 0.027
SR-HSE : 0.192
SR-MMP : 0.144
SR-p53 : 0.098
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 13.824
t1/2 : 0.937
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