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Basic Information
Structure
ID
TCMI07525
Ingredient name
2-Acetyl-1-pyrroline
Formula
C6H9NO
PubChem CID
522834
InChIKey
DQBQWWSFRPLIAX-UHFFFAOYSA-N
IUPAC name
1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone
Canonical SMILES
CC(=O)C1=NCCC1
Isomeric SMILES
CC(=O)C1=NCCC1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
111.144
Volume
118.29
Density
0.939
nHA
2
nHD
0
nRot
1
nRing
1
MaxRing
5
nHet
2
Eye Irritation
0.989
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
0
TPSA
29.43
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)
111.144
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.492
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.015
H-HT
0.17
DILI
0.162
AMES
0.081
Rat Oral Acute Toxicity
0.911
FDAMDD
0.076
Skin Sensitization
0.685
Carcinogencity
0.827
Eye Corrosion
0.869
Eye Irritation
0.989
Respiratory Toxicity
0.807
Bioconcentration Factors
0.44
IGC50
2.414
LC50FM
LC50DM
3.672
NR-AR
0.02
NR-AR-LBD
0.003
NR-AhR
0.01
NR-Aromatase
0.021
NR-ER
0.107
NR-ER-LBD
0.011
NR-PPAR-gamma
0.007
SR-ARE
0.046
SR-ATAD5
0.012
SR-HSE
0.011
SR-MMP
0.005
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD20946
sarcoma, kaposi
1.0058946094e-03
TCMD14772
Metabolic Diseases
1.0077791645e-07
TCMD08346
Eyelid Diseases
1.0079597637e-05
TCMD17679
Otitis Media
1.0079777689e-04
TCMD23745
Urinary Bladder Calculi
1.0086650855e-08
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