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Basic Information
Structure
ID
TCMI01603
Ingredient name
(2S)-2,3-dihydroxypropanoic acid
Formula
C3H6O4
PubChem CID
6326776
InChIKey
RBNPOMFGQQGHHO-REOHCLBHSA-N
IUPAC name
(2S)-2,3-dihydroxypropanoic acid
Canonical SMILES
C(C(C(=O)O)O)O
Isomeric SMILES
C([C@@H](C(=O)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
106.08
Volume
92.969
Density
1.14
nHA
4
nHD
3
nRot
2
nRing
0
MaxRing
0
nHet
4
Eye Irritation
0.988
fChar
0
nRig
1
Flexibility
2
Stereo Centers
1
TPSA
77.76
logS
0.0
logP
logD
-1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
106.08
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
-2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.397
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.02
H-HT
0.061
DILI
0.164
AMES
0.022
Rat Oral Acute Toxicity
0.029
FDAMDD
0.003
Skin Sensitization
0.266
Carcinogencity
0.015
Eye Corrosion
0.853
Eye Irritation
0.988
Respiratory Toxicity
0.036
Bioconcentration Factors
0.02
IGC50
2.045
LC50FM
LC50DM
2.068
NR-AR
0.022
NR-AR-LBD
0.018
NR-AhR
0.007
NR-Aromatase
0.004
NR-ER
0.174
NR-ER-LBD
0.009
NR-PPAR-gamma
0.006
SR-ARE
0.028
SR-ATAD5
0.008
SR-HSE
0.007
SR-MMP
0.01
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD16306
Nephritis, Interstitial
1.0251550389e-04
TCMD12539
Jaw Diseases
1.0293253118e-03
TCMD09606
Glomerulonephritis, Membranoproliferative
1.0293326419e-02
TCMD11109
Hypertension, Pulmonary
1.0301710431e-03
TCMD00778
Adrenal Gland Diseases
1.0304697374e-04
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