Plant List having: 2-ketoglutaric acid

Sl. No. Plant Name
1 Tamarindus indica


Details of : 2-ketoglutaric acid

Canonical Smiles : C(CC(=O)O)C(=O)C(=O)O

Inchi Key : KPGXRSRHYNQIFN-UHFFFAOYSA-N

IUPAC : 2-oxopentanedioic acid

Pubchem ID : 51

Smiles : C(CC(=O)O)C(=O)C(=O)O

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PHYSICOCHEMICAL PROPERTIES

Molecular Weight : 146.02
Volume : 131.078
Density : 1.114
nHA : 5
nHD : 2
nRot : 4
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 3
Flexibility : 1.333
Stereo Centers : 0
TPSA : 91.67
logS : -0.291
logP: -0.74
logD7.4 : -0.058
ABSORPTION

Caco-2 Permeability : -5.902
MDCK Permeability : 0.00086496
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.663
F20% : 0.417
F30% : 0.893
DISTRIBUTION

PPB : 0.304225
VD : 0.323
BBB Penetration : 0.135
Fu : 0.543797
METABOLISM

CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.037
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.038
CYP 2C9 inhibitor : 0.026
CYP 2C9 substrate : 0.614
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.122
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.009
MEDICINAL CHEMISTRY

QED : 0.522
SAscore : 2.09
Fsp : 0.4
MCE-18 : 0
NPscore : 0.844
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY

hERG Blockers : 0.015
H-HT : 0.126
DILI : 0.089
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.004
Skin Sensitization : 0.287
Carcinogencity : 0.016
Eye Corrosion : 0.986
Eye Irritation : 0.982
Respiratory Toxicity : 0.039
Bioconcentration Factor : 0.032
IGC50 : 2.383
LC50FM : 3.151
LC50DM : 3.161
NR-AR : 0.01
NR-AR-LBD: 0.018
NR-AhR : 0.015
NR-Aromatase : 0.008
NR-ER : 0.102
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.078
SR-ARE : 0.229
SR-ATAD5 : 0.008
SR-HSE : 0.02
SR-MMP : 0.02
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION

CL : 2.952
t1/2 : 0.891