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Basic Information
Structure
ID
TCMI03698
Ingredient name
Phthalic anhydride
Formula
C8H4O3
PubChem CID
6811
InChIKey
LGRFSURHDFAFJT-UHFFFAOYSA-N
IUPAC name
2-benzofuran-1,3-dione
Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC2=O
Isomeric SMILES
C1=CC=C2C(=C1)C(=O)OC2=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
148.117
Volume
143
Density
1.035
nHA
3
nHD
0
nRot
0
nRing
2
MaxRing
9
nHet
3
Eye Irritation
0.995
fChar
0
nRig
12
Flexibility
0
Stereo Centers
0
TPSA
43.37
logS
-2.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
148.117
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
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
:
0.407
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.004
H-HT
0.022
DILI
0.047
AMES
0.016
Rat Oral Acute Toxicity
0.015
FDAMDD
0.016
Skin Sensitization
0.925
Carcinogencity
0.021
Eye Corrosion
0.888
Eye Irritation
0.995
Respiratory Toxicity
0.739
Bioconcentration Factors
0.463
IGC50
3.1
LC50FM
LC50DM
4.262
NR-AR
0.006
NR-AR-LBD
0.008
NR-AhR
0.131
NR-Aromatase
0.007
NR-ER
0.085
NR-ER-LBD
0.016
NR-PPAR-gamma
0.036
SR-ARE
0.011
SR-ATAD5
0.025
SR-HSE
0.298
SR-MMP
0.012
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17529
Osteoarthritis of the hand
1.0086056627e-04
TCMD02065
Ataxia Telangiectasia
1.0118512545e-02
TCMD22375
Staphylococcus aureus infection
1.0191208399e-03
TCMD13115
Leishmaniasis, New World
1.0192111840e-05
TCMD19451
Primary malignant neoplasm
1.0249155697e-02
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