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Basic Information
Structure
ID
TCMI32964
Ingredient name
S-Methyl mercapto-L-cysteine
Formula
C4H9NO2S2
PubChem CID
129710602
InChIKey
UTQJMGWAXOJDQG-VKHMYHEASA-N
IUPAC name
(2R)-3-methylsulfanyl-2-(sulfanylamino)propanoic acid
Canonical SMILES
CSCC(C(=O)O)NS
Isomeric SMILES
CSC[C@@H](C(=O)O)NS
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
167.3
Volume
140.699
Density
1.187
nHA
3
nHD
2
nRot
4
nRing
0
MaxRing
0
nHet
5
Eye Irritation
0.941
fChar
0
nRig
1
Flexibility
4
Stereo Centers
1
TPSA
49.33
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)
167.3
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)
4
Yes
Quantitative estimation of drug-likeness
:
0.525
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.004
H-HT
0.555
DILI
0.928
AMES
0.007
Rat Oral Acute Toxicity
0.009
FDAMDD
0.017
Skin Sensitization
0.577
Carcinogencity
0.096
Eye Corrosion
0.514
Eye Irritation
0.941
Respiratory Toxicity
0.11
Bioconcentration Factors
0.538
IGC50
2.57
LC50FM
LC50DM
4.07
NR-AR
0.348
NR-AR-LBD
0.007
NR-AhR
0.013
NR-Aromatase
0.005
NR-ER
0.155
NR-ER-LBD
0.007
NR-PPAR-gamma
0.032
SR-ARE
0.057
SR-ATAD5
0.008
SR-HSE
0.049
SR-MMP
0.009
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD12728
Keratoconus
1.1140941367e-02
TCMD04242
cervical cancer
1.2263889373e-02
TCMD01318
Amebiasis
1.3633525076e-03
TCMD14258
Malignant tumor of cervix
1.3901374815e-02
TCMD17923
Pancreatic Ductal Adenocarcinoma
1.5116722995e-02
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