Canonical Smiles : C1=C(C=C(C(=C1O)O)O)C(=O)O
Inchi Key : LNTHITQWFMADLM-UHFFFAOYSA-N
IUPAC : 3,4,5-trihydroxybenzoic acid
Pubchem ID : 370
Smiles : C1=C(C=C(C(=C1O)O)O)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.02
Volume : 154.477
Density : 1.101
nHA : 5
nHD : 4
nRot : 1
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 97.99
logS : -1.22
logP: 0.645
logD7.4 : 0.343
ABSORPTION
Caco-2 Permeability : -5.728
MDCK Permeability : 0.00000510981
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.085
F20% : 0.964
F30% : 0.995
DISTRIBUTION
PPB : 0.53494
VD : 0.466
BBB Penetration : 0.099
Fu : 0.335908
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.075
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.039
CYP 2C9 inhibitor : 0.188
CYP 2C9 substrate : 0.061
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.115
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.46
SAscore : 2.095
Fsp : 0
MCE-18 : 8
NPscore : 0.981
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.433
DILI : 0.852
AMES Toxicity : 0.053
Rat Oral Acute Toxicity : 0.03
FDAMDD : 0.01
Skin Sensitization : 0.871
Carcinogencity : 0.024
Eye Corrosion : 0.488
Eye Irritation : 0.908
Respiratory Toxicity : 0.381
Bioconcentration Factor : 0.337
IGC50 : 2.595
LC50FM : 3.262
LC50DM : 3.886
NR-AR : 0.004
NR-AR-LBD: 0.047
NR-AhR : 0.581
NR-Aromatase : 0.005
NR-ER : 0.363
NR-ER-LBD : 0.115
NR-PPAR-gamma : 0.104
SR-ARE : 0.126
SR-ATAD5 : 0.018
SR-HSE : 0.527
SR-MMP : 0.159
SR-p53 : 0.061
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.108
t1/2 : 0.947
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