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Basic Information
Structure
ID
TCMI32465
Ingredient name
quinazolinone
Formula
C8H6N2O
PubChem CID
344381
InChIKey
AVRPFRMDMNDIDH-UHFFFAOYSA-N
IUPAC name
1H-quinazolin-2-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)NC=N2
Isomeric SMILES
C1=CC=C2C(=C1)C=NC(=O)N2
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
146.15
Volume
147.413
Density
0.991
nHA
3
nHD
1
nRot
0
nRing
2
MaxRing
10
nHet
3
Eye Irritation
0.952
fChar
0
nRig
11
Flexibility
0
Stereo Centers
0
TPSA
46.01
logS
-2.0
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)
146.15
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)
0
Yes
Quantitative estimation of drug-likeness
:
0.61
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.013
H-HT
0.112
DILI
0.976
AMES
0.074
Rat Oral Acute Toxicity
0.71
FDAMDD
0.015
Skin Sensitization
0.756
Carcinogencity
0.469
Eye Corrosion
0.043
Eye Irritation
0.952
Respiratory Toxicity
0.953
Bioconcentration Factors
0.474
IGC50
2.587
LC50FM
LC50DM
3.461
NR-AR
0.015
NR-AR-LBD
0.003
NR-AhR
0.873
NR-Aromatase
0.105
NR-ER
0.139
NR-ER-LBD
0.014
NR-PPAR-gamma
0.738
SR-ARE
0.362
SR-ATAD5
0.405
SR-HSE
0.267
SR-MMP
0.17
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09049
FRIEDREICH ATAXIA 1
1.0138780573e-04
TCMD02065
Ataxia Telangiectasia
5.9735723782e-03
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