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Basic Information
Structure
ID
TCMI04035
Ingredient name
2'-Hydroxy-5'-methylacetophenone
Formula
C9H10O2
PubChem CID
15068
InChIKey
YNPDFBFVMJNGKZ-UHFFFAOYSA-N
IUPAC name
1-(2-hydroxy-5-methylphenyl)ethanone
Canonical SMILES
CC1=CC(=C(C=C1)O)C(=O)C
Isomeric SMILES
CC1=CC(=C(C=C1)O)C(=O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
150.07
Volume
162.698
Density
0.922
nHA
2
nHD
1
nRot
1
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.991
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
0
TPSA
37.3
logS
-2.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
150.07
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.621
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.02
H-HT
0.056
DILI
0.389
AMES
0.303
Rat Oral Acute Toxicity
0.146
FDAMDD
0.108
Skin Sensitization
0.321
Carcinogencity
0.601
Eye Corrosion
0.916
Eye Irritation
0.991
Respiratory Toxicity
0.378
Bioconcentration Factors
0.63
IGC50
3.31
LC50FM
LC50DM
4.422
NR-AR
0.015
NR-AR-LBD
0.003
NR-AhR
0.125
NR-Aromatase
0.01
NR-ER
0.126
NR-ER-LBD
0.009
NR-PPAR-gamma
0.008
SR-ARE
0.037
SR-ATAD5
0.023
SR-HSE
0.062
SR-MMP
0.052
Related Targets
Related Chinese Medicinal Materials
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ID
Disease
P_value
TCMD10206
Hemophilia A
1.0007645106e-07
TCMD15462
Mucinoses
1.0012521982e-08
TCMD23729
Urethral Diseases
1.0012521982e-08
TCMD12826
klippel-trenaunay-weber syndrome
1.0017361744e-06
TCMD04795
Chronic left-sided ulcerative colitis
1.0024844254e-06
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