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Basic Information
Structure
ID
TCMI09808
Ingredient name
4-Hydroxyphenylacetaldehyde
Formula
C8H8O2
PubChem CID
440113
InChIKey
IPRPPFIAVHPVJH-UHFFFAOYSA-N
IUPAC name
2-(4-hydroxyphenyl)acetaldehyde
Canonical SMILES
C1=CC(=CC=C1CC=O)O
Isomeric SMILES
C1=CC(=CC=C1CC=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
136.15
Volume
145.402
Density
0.936
nHA
2
nHD
1
nRot
2
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.99
fChar
0
nRig
7
Flexibility
0.286
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)
136.15
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)
2
Yes
Quantitative estimation of drug-likeness
:
0.619
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.061
H-HT
0.061
DILI
0.088
AMES
0.211
Rat Oral Acute Toxicity
0.581
FDAMDD
0.026
Skin Sensitization
0.95
Carcinogencity
0.677
Eye Corrosion
0.961
Eye Irritation
0.99
Respiratory Toxicity
0.918
Bioconcentration Factors
0.61
IGC50
3.6
LC50FM
LC50DM
4.68
NR-AR
0.022
NR-AR-LBD
0.072
NR-AhR
0.457
NR-Aromatase
0.025
NR-ER
0.858
NR-ER-LBD
0.5
NR-PPAR-gamma
0.027
SR-ARE
0.435
SR-ATAD5
0.467
SR-HSE
0.02
SR-MMP
0.527
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD02833
Bile duct adenoma
1.0016858491e-09
TCMD18437
Periodontitis
1.0025218299e-08
TCMD05960
COVID-19
1.0046764454e-09
TCMD06183
Cysticercosis
1.0070520446e-08
TCMD23376
transitional cell carcinoma
1.0092103161e-07
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