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Basic Information
Structure
ID
TCMI12730
Ingredient name
5-(Hydroxymethyl)-2(5H)-furanone
Formula
C5H6O3
PubChem CID
144863
InChIKey
AWNLUIGMHSSXHB-UHFFFAOYSA-N
IUPAC name
2-(hydroxymethyl)-2H-furan-5-one
Canonical SMILES
C1=CC(=O)OC1CO
Isomeric SMILES
C1=CC(=O)OC1CO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
114.1
Volume
107.578
Density
1.06
nHA
3
nHD
1
nRot
1
nRing
1
MaxRing
5
nHet
3
Eye Irritation
0.331
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
1
TPSA
46.53
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)
114.1
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
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
:
0.466
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.01
H-HT
0.239
DILI
0.038
AMES
0.064
Rat Oral Acute Toxicity
0.823
FDAMDD
0.595
Skin Sensitization
0.663
Carcinogencity
0.721
Eye Corrosion
0.026
Eye Irritation
0.331
Respiratory Toxicity
0.365
Bioconcentration Factors
0.509
IGC50
2.028
LC50FM
LC50DM
3.573
NR-AR
0.022
NR-AR-LBD
0.672
NR-AhR
0.013
NR-Aromatase
0.079
NR-ER
0.085
NR-ER-LBD
0.009
NR-PPAR-gamma
0.525
SR-ARE
0.611
SR-ATAD5
0.032
SR-HSE
0.158
SR-MMP
0.018
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08970
Follicular cyst
1.0009371350e-04
TCMD07225
Dyskinesias
1.0011085030e-07
TCMD16644
Neurogenic arthropathy
1.0017706533e-03
TCMD11170
Hyperuricemia
1.0033589002e-03
TCMD08405
Failure to Thrive
1.0061550182e-04
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