Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI30908
Ingredient name
Parasorbic acid
Formula
C6H8O2
PubChem CID
441575
InChIKey
DYNKRGCMLGUEMN-YFKPBYRVSA-N
IUPAC name
(2S)-2-methyl-2,3-dihydropyran-6-one
Canonical SMILES
CC1CC=CC(=O)O1
Isomeric SMILES
C[C@H]1CC=CC(=O)O1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
112.05
Volume
116.083
Density
0.965
nHA
2
nHD
0
nRot
0
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.976
fChar
0
nRig
7
Flexibility
0
Stereo Centers
1
TPSA
26.3
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)
112.05
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)
0
Yes
Quantitative estimation of drug-likeness
:
0.435
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.492
DILI
0.032
AMES
0.281
Rat Oral Acute Toxicity
0.289
FDAMDD
0.89
Skin Sensitization
0.96
Carcinogencity
0.747
Eye Corrosion
0.988
Eye Irritation
0.976
Respiratory Toxicity
0.891
Bioconcentration Factors
0.531
IGC50
2.576
LC50FM
LC50DM
3.811
NR-AR
0.461
NR-AR-LBD
0.85
NR-AhR
0.012
NR-Aromatase
0.049
NR-ER
0.206
NR-ER-LBD
0.554
NR-PPAR-gamma
0.752
SR-ARE
0.514
SR-ATAD5
0.014
SR-HSE
0.407
SR-MMP
0.021
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD21535
Signs and Symptoms, Digestive
1.0005547431e-02
TCMD22606
Sudden Infant Death
1.0005547431e-02
TCMD11873
Infant, Newborn, Diseases
1.0056054912e-02
TCMD17123
Obstetric Labor, Premature
1.0187969469e-02
TCMD00634
Adenine phosphoribosyltransferase deficiency
1.0270871931e-03
«
1
2
3
…
118
»
BACK
