Canonical Smiles : C1=CC(=C(C(=C1)O)O)C(=O)O
Inchi Key : GLDQAMYCGOIJDV-UHFFFAOYSA-N
IUPAC : 2,3-dihydroxybenzoic acid
Pubchem ID : 19
Smiles : O=C(O)c1cccc(O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.03
Volume : 145.687
Density : 1.057
nHA : 4
nHD : 3
nRot : 1
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 77.76
logS : -1.369
logP: 1.578
logD7.4 : 1.07
ABSORPTION
Caco-2 Permeability : -5.552
MDCK Permeability : 0.00000632274
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.073
F20% : 0.285
F30% : 0.973
DISTRIBUTION
PPB : 0.708542
VD : 0.325
BBB Penetration : 0.239
Fu : 0.212395
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.078
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.136
CYP 2C9 substrate : 0.108
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.128
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.041
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MEDICINAL CHEMISTRY
QED : 0.522
SAscore : 1.801
Fsp : 0
MCE-18 : 7
NPscore : 0.55
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 3
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.566
DILI : 0.79
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.381
FDAMDD : 0.004
Skin Sensitization : 0.513
Carcinogencity : 0.054
Eye Corrosion : 0.062
Eye Irritation : 0.946
Respiratory Toxicity : 0.861
Bioconcentration Factor : 0.352
IGC50 : 2.702
LC50FM : 3.274
LC50DM : 3.824
NR-AR : 0.005
NR-AR-LBD: 0.024
NR-AhR : 0.556
NR-Aromatase : 0.006
NR-ER : 0.177
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.439
SR-ARE : 0.214
SR-ATAD5 : 0.03
SR-HSE : 0.438
SR-MMP : 0.139
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.139
t1/2 : 0.937
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