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Basic Information
Structure
ID
TCMI16079
Ingredient name
Hydroxyacetone
Formula
C3H6O2
PubChem CID
8299
InChIKey
XLSMFKSTNGKWQX-UHFFFAOYSA-N
IUPAC name
1-hydroxypropan-2-one
Canonical SMILES
CC(=O)CO
Isomeric SMILES
CC(=O)CO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
74.04
Volume
75.388
Density
0.982
nHA
2
nHD
1
nRot
1
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.994
fChar
0
nRig
1
Flexibility
1
Stereo Centers
0
TPSA
37.3
logS
1.0
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)
74.04
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
-1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.458
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.025
H-HT
0.035
DILI
0.176
AMES
0.036
Rat Oral Acute Toxicity
0.344
FDAMDD
0.037
Skin Sensitization
0.698
Carcinogencity
0.036
Eye Corrosion
0.978
Eye Irritation
0.994
Respiratory Toxicity
0.162
Bioconcentration Factors
0.409
IGC50
1.441
LC50FM
LC50DM
2.133
NR-AR
0.011
NR-AR-LBD
0.003
NR-AhR
0.019
NR-Aromatase
0.004
NR-ER
0.125
NR-ER-LBD
0.006
NR-PPAR-gamma
0.002
SR-ARE
0.016
SR-ATAD5
0.011
SR-HSE
0.005
SR-MMP
0.004
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06384
Dementia, Vascular
1.0024810461e-02
TCMD20932
Sarcoma
1.0032497288e-02
TCMD02025
Asthma, Exercise-Induced
1.0085497672e-02
TCMD08712
Female Breast Cancer
1.0085497672e-02
TCMD22181
Sporadic CJD
1.0085497672e-02
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