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Details of : 2,5-Dihydroxybenzoic Acid
Canonical Smiles : C1=Cc(=C(C=C1O)C(=O)O)O
Inchi Key : Wxtmdxomehjxqo-Uhfffaoysa-N
IUPAC : 2,5-Dihydroxybenzoic Acid
Pubchem ID : 3469
Smiles : O=C(O)c1cc(O)ccc1O
Click here to download sdf file
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 : -1.635
logP: 1.636
logD7.4 : 2.123
ABSORPTION
Caco-2 Permeability : -5.418
MDCK Permeability : 0.00000536339
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.017
F20% : 0.301
F30% : 0.988
DISTRIBUTION
PPB : 0.522507
VD : 0.36
BBB Penetration : 0.164
Fu : 0.427778
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.083
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.149
CYP 2C9 substrate : 0.215
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.144
CYP 3A4 inhibitor : 0.053
CYP 3A4 substrate : 0.042
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MEDICINAL CHEMISTRY
QED : 0.522
SAscore : 1.804
Fsp : 0
MCE-18 : 7
NPscore : 0.739
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.581
DILI : 0.821
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.234
FDAMDD : 0.007
Skin Sensitization : 0.331
Carcinogencity : 0.046
Eye Corrosion : 0.079
Eye Irritation : 0.968
Respiratory Toxicity : 0.699
Bioconcentration Factor : 0.261
IGC50 : 2.468
LC50FM : 3.161
LC50DM : 3.621
NR-AR : 0.018
NR-AR-LBD: 0.019
NR-AhR : 0.626
NR-Aromatase : 0.005
NR-ER : 0.543
NR-ER-LBD : 0.16
NR-PPAR-gamma : 0.008
SR-ARE : 0.111
SR-ATAD5 : 0.039
SR-HSE : 0.384
SR-MMP : 0.154
SR-p53 : 0.033
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.533
t1/2 : 0.941
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