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Basic Information
Structure
ID
TCMI16629
Ingredient name
Allyl cysteine
Formula
C6H11NO2S
PubChem CID
53650916
InChIKey
AMPHKYRLSOPVBX-YFKPBYRVSA-N
IUPAC name
(2R)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
Canonical SMILES
C=CCNC(CS)C(=O)O
Isomeric SMILES
C=CCN[C@@H](CS)C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
161.22
Volume
154.146
Density
1.045
nHA
3
nHD
2
nRot
5
nRing
0
MaxRing
0
nHet
4
Eye Irritation
0.094
fChar
0
nRig
2
Flexibility
2.5
Stereo Centers
1
TPSA
49.33
logS
0.0
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)
161.22
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
-1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.397
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.006
H-HT
0.223
DILI
0.034
AMES
0.974
Rat Oral Acute Toxicity
0.168
FDAMDD
0.031
Skin Sensitization
0.42
Carcinogencity
0.084
Eye Corrosion
0.101
Eye Irritation
0.094
Respiratory Toxicity
0.918
Bioconcentration Factors
0.423
IGC50
2.82
LC50FM
LC50DM
4.064
NR-AR
0.602
NR-AR-LBD
0.004
NR-AhR
0.009
NR-Aromatase
0.005
NR-ER
0.465
NR-ER-LBD
0.007
NR-PPAR-gamma
0.007
SR-ARE
0.056
SR-ATAD5
0.004
SR-HSE
0.034
SR-MMP
0.006
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD18133
Parathyroid Neoplasms
1.0444052126e-03
TCMD15606
Multiple Endocrine Neoplasia, Type I
1.0498328167e-04
TCMD12446
Irritable Bowel Syndrome
1.0568901241e-02
TCMD22824
T-Cell Lymphoma
1.0656894465e-02
TCMD15601
Multiple Endocrine Neoplasia Type 1
1.0737760861e-03
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