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Basic Information
Structure
ID
TCMI28218
Ingredient name
Malonaldehyde
Formula
C3H4O2
PubChem CID
10964
InChIKey
WSMYVTOQOOLQHP-UHFFFAOYSA-N
IUPAC name
propanedial
Canonical SMILES
C(C=O)C=O
Isomeric SMILES
C(C=O)C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
72.063
Volume
72.752
Density
0.99
nHA
2
nHD
0
nRot
2
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.994
fChar
0
nRig
2
Flexibility
1
Stereo Centers
0
TPSA
34.14
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)
72.063
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
-1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.333
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.151
H-HT
0.034
DILI
0.026
AMES
0.993
Rat Oral Acute Toxicity
0.201
FDAMDD
0.027
Skin Sensitization
0.973
Carcinogencity
0.035
Eye Corrosion
0.997
Eye Irritation
0.994
Respiratory Toxicity
0.964
Bioconcentration Factors
0.495
IGC50
3.05
LC50FM
LC50DM
3.315
NR-AR
0.011
NR-AR-LBD
0.191
NR-AhR
0.219
NR-Aromatase
0.245
NR-ER
0.296
NR-ER-LBD
0.032
NR-PPAR-gamma
0.132
SR-ARE
0.132
SR-ATAD5
0.019
SR-HSE
0.018
SR-MMP
0.048
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09032
FRAGILE X TREMOR/ATAXIA SYNDROME
1.0017980038e-03
TCMD16057
Myxoid/Round Cell Liposarcoma
1.0017980038e-03
TCMD17638
Osteosclerosis
1.0019157544e-07
TCMD15263
Mitochondrial myopathy with lactic acidosis
1.0050337803e-02
TCMD13211
Leukemia, Myeloid
1.0056524395e-08
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