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Basic Information
Structure
ID
TCMI34885
Ingredient name
Threonic acid
Formula
C4H8O5
PubChem CID
151152
InChIKey
JPIJQSOTBSSVTP-GBXIJSLDSA-N
IUPAC name
(2S,3R)-2,3,4-trihydroxybutanoic acid
Canonical SMILES
C(C(C(C(=O)O)O)O)O
Isomeric SMILES
C([C@H]([C@@H](C(=O)O)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
136.1
Volume
119.055
Density
1.143
nHA
5
nHD
4
nRot
3
nRing
0
MaxRing
0
nHet
5
Eye Irritation
0.869
fChar
0
nRig
1
Flexibility
3
Stereo Centers
2
TPSA
97.99
logS
0.0
logP
logD
-2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
136.1
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
4
Yes
Wildman-Crippen LogP value (MolLogP)
-2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.352
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.036
H-HT
0.044
DILI
0.154
AMES
0.031
Rat Oral Acute Toxicity
0.012
FDAMDD
0.002
Skin Sensitization
0.106
Carcinogencity
0.006
Eye Corrosion
0.021
Eye Irritation
0.869
Respiratory Toxicity
0.028
Bioconcentration Factors
-0.018
IGC50
1.905
LC50FM
LC50DM
2.009
NR-AR
0.142
NR-AR-LBD
0.014
NR-AhR
0.005
NR-Aromatase
0.005
NR-ER
0.172
NR-ER-LBD
0.007
NR-PPAR-gamma
0.006
SR-ARE
0.038
SR-ATAD5
0.008
SR-HSE
0.007
SR-MMP
0.013
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD15431
Motor speech disorder
1.0098529877e-03
TCMD21376
Severe Congenital Neutropenia 6
1.0098529877e-03
TCMD11990
Infective cystitis
1.0104344848e-02
TCMD15895
Myocardial Diseases, Secondary
1.0104344848e-02
TCMD16164
Necrotizing Enterocolitis
1.0104344848e-02
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