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Basic Information
Structure
ID
TCMI25458
Ingredient name
Hygrine
Formula
C8H15NO
PubChem CID
440933
InChIKey
ADKXZIOQKHHDNQ-MRVPVSSYSA-N
IUPAC name
1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
Canonical SMILES
CC(=O)CC1CCCN1C
Isomeric SMILES
CC(=O)C[C@H]1CCCN1C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
141.21
Volume
155.518
Density
0.907
nHA
2
nHD
0
nRot
2
nRing
1
MaxRing
5
nHet
2
Eye Irritation
0.763
fChar
0
nRig
6
Flexibility
0.333
Stereo Centers
1
TPSA
20.31
logS
0.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
141.21
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.573
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.034
H-HT
0.749
DILI
0.175
AMES
0.031
Rat Oral Acute Toxicity
0.099
FDAMDD
0.709
Skin Sensitization
0.797
Carcinogencity
0.885
Eye Corrosion
0.684
Eye Irritation
0.763
Respiratory Toxicity
0.895
Bioconcentration Factors
0.291
IGC50
1.941
LC50FM
LC50DM
3.157
NR-AR
0.057
NR-AR-LBD
0.002
NR-AhR
0.014
NR-Aromatase
0.004
NR-ER
0.538
NR-ER-LBD
0.004
NR-PPAR-gamma
0.006
SR-ARE
0.037
SR-ATAD5
0.004
SR-HSE
0.004
SR-MMP
0.004
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD12194
Intellectual Disability
1.0096056319e-02
TCMD00674
Adenocarcinoma, Tubular
1.0300847316e-02
TCMD22400
Stereotyped Behavior
1.0449587877e-02
TCMD10012
Head and Neck Carcinoma
1.0457271731e-02
TCMD12813
Kleefstra syndrome
1.0634878612e-12
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