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Plant Name |
Plant List having: 2,3,5-Trihydroxybenzoic acid | 1 | Psidium guajava |
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Details of : 2,3,5-Trihydroxybenzoic acid
Canonical Smiles : C1=C(C=C(C(=C1C(=O)O)O)O)O
Inchi Key : JOELYYRJYYLNRR-UHFFFAOYSA-N
IUPAC : 2,3,5-trihydroxybenzoic acid
Pubchem ID : 134974
Smiles : C1=C(C=C(C(=C1C(=O)O)O)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 : -1.136
logP: 1.055
logD7.4 : 0.619
ABSORPTION
Caco-2 Permeability : -5.719
MDCK Permeability : 0.00000434093
Pgp-inhibitor : 0.001
Pgp-substrate : 0.005
HIA : 0.042
F20% : 0.931
F30% : 0.996
DISTRIBUTION
PPB : 0.617484
VD : 0.465
BBB Penetration : 0.081
Fu : 0.288482
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.068
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.043
CYP 2C9 inhibitor : 0.157
CYP 2C9 substrate : 0.106
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.036
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.363
SAscore : 2.142
Fsp : 0
MCE-18 : 8
NPscore : 1.162
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 3
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.497
DILI : 0.808
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.012
Skin Sensitization : 0.871
Carcinogencity : 0.028
Eye Corrosion : 0.193
Eye Irritation : 0.874
Respiratory Toxicity : 0.338
Bioconcentration Factor : 0.264
IGC50 : 2.484
LC50FM : 3.239
LC50DM : 3.699
NR-AR : 0.005
NR-AR-LBD: 0.046
NR-AhR : 0.629
NR-Aromatase : 0.005
NR-ER : 0.653
NR-ER-LBD : 0.373
NR-PPAR-gamma : 0.091
SR-ARE : 0.19
SR-ATAD5 : 0.022
SR-HSE : 0.605
SR-MMP : 0.19
SR-p53 : 0.052
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 12.245
t1/2 : 0.952
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