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Basic Information
Structure
ID
TCMI04009
Ingredient name
2-Acetylpyrrole
Formula
C6H7NO
PubChem CID
14079
InChIKey
IGJQUJNPMOYEJY-UHFFFAOYSA-N
IUPAC name
1-(1H-pyrrol-2-yl)ethanone
Canonical SMILES
CC(=O)C1=CC=CN1
Isomeric SMILES
CC(=O)C1=CC=CN1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
109.128
Volume
115.654
Density
0.943
nHA
2
nHD
1
nRot
1
nRing
1
MaxRing
5
nHet
2
Eye Irritation
0.995
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
0
TPSA
32.86
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)
109.128
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)
1
Yes
Quantitative estimation of drug-likeness
:
0.54
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.028
H-HT
0.141
DILI
0.394
AMES
0.038
Rat Oral Acute Toxicity
0.986
FDAMDD
0.033
Skin Sensitization
0.229
Carcinogencity
0.254
Eye Corrosion
0.909
Eye Irritation
0.995
Respiratory Toxicity
0.863
Bioconcentration Factors
0.468
IGC50
2.242
LC50FM
LC50DM
3.951
NR-AR
0.006
NR-AR-LBD
0.002
NR-AhR
0.01
NR-Aromatase
0.006
NR-ER
0.089
NR-ER-LBD
0.006
NR-PPAR-gamma
0.002
SR-ARE
0.019
SR-ATAD5
0.017
SR-HSE
0.078
SR-MMP
0.009
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD05921
Cortical cataract
1.0569110191e-03
TCMD22716
Symphysis Pubis Dysfunction
1.0606083992e-04
TCMD17128
Obstructive azoospermia
1.0875580450e-03
TCMD09706
Glycogen Storage Disease Type II, Infantile
1.1200294469e-09
TCMD09359
Gaucher Disease
1.1491913637e-02
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