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Basic Information
Structure
ID
TCMI08425
Ingredient name
Allyl mercaptan
Formula
C3H6S
PubChem CID
13367
InChIKey
ULIKDJVNUXNQHS-UHFFFAOYSA-N
IUPAC name
prop-2-ene-1-thiol
Canonical SMILES
C=CCS
Isomeric SMILES
C=CCS
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
74.14
Volume
76.317
Density
0.97
nHA
0
nHD
0
nRot
1
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.996
fChar
0
nRig
1
Flexibility
1
Stereo Centers
0
TPSA
0
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)
74.14
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.349
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.003
H-HT
0.069
DILI
0.042
AMES
0.628
Rat Oral Acute Toxicity
0.875
FDAMDD
0.033
Skin Sensitization
0.903
Carcinogencity
0.533
Eye Corrosion
0.958
Eye Irritation
0.996
Respiratory Toxicity
0.954
Bioconcentration Factors
1.042
IGC50
2.788
LC50FM
LC50DM
5.046
NR-AR
0.005
NR-AR-LBD
0.002
NR-AhR
0.112
NR-Aromatase
0.004
NR-ER
0.439
NR-ER-LBD
0.006
NR-PPAR-gamma
0.002
SR-ARE
0.103
SR-ATAD5
0.073
SR-HSE
0.081
SR-MMP
0.01
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00126
Abnormality of vision
1.0243029721e-02
TCMD19606
Prostate carcinoma
1.0585605049e-03
TCMD04524
Cholangiocarcinoma
1.0633598854e-02
TCMD05409
Complete atrioventricular block
1.0718015834e-03
TCMD19456
Primary malignant neoplasm of lung
1.0727403661e-05
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