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Basic Information
Structure
ID
TCMI10210
Ingredient name
3-Hydroxyhexanoic acid
Formula
C6H12O3
PubChem CID
151492
InChIKey
HPMGFDVTYHWBAG-UHFFFAOYSA-N
IUPAC name
3-hydroxyhexanoic acid
Canonical SMILES
CCCC(CC(=O)O)O
Isomeric SMILES
CCCC(CC(=O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
132.159
Volume
136.067
Density
0.971
nHA
3
nHD
2
nRot
4
nRing
0
MaxRing
0
nHet
3
Eye Irritation
0.99
fChar
0
nRig
1
Flexibility
4
Stereo Centers
1
TPSA
57.53
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)
132.159
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.589
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.008
H-HT
0.145
DILI
0.025
AMES
0.015
Rat Oral Acute Toxicity
0.022
FDAMDD
0.119
Skin Sensitization
0.197
Carcinogencity
0.059
Eye Corrosion
0.969
Eye Irritation
0.99
Respiratory Toxicity
0.083
Bioconcentration Factors
0.279
IGC50
2.086
LC50FM
LC50DM
3.301
NR-AR
0.043
NR-AR-LBD
0.006
NR-AhR
0.01
NR-Aromatase
0.005
NR-ER
0.083
NR-ER-LBD
0.028
NR-PPAR-gamma
0.815
SR-ARE
0.058
SR-ATAD5
0.005
SR-HSE
0.006
SR-MMP
0.021
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD05131
Coenzyme Q10 Deficiency Disease
1.0354003414e-04
TCMD05134
COENZYME Q10 DEFICIENCY, PRIMARY, 3
1.3016693067e-05
TCMD21672
Sleep Disorders, Circadian Rhythm
1.3064485449e-02
TCMD23130
Thyroid carcinoma
1.7756565395e-02
TCMD09611
Glomerulosclerosis (disorder)
1.7878258373e-02
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