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Basic Information
Structure
ID
TCMI04265
Ingredient name
1-Decanethiol
Formula
C10H22S
PubChem CID
8917
InChIKey
VTXVGVNLYGSIAR-UHFFFAOYSA-N
IUPAC name
decane-1-thiol
Canonical SMILES
CCCCCCCCCCS
Isomeric SMILES
CCCCCCCCCCS
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
174.35
Volume
200.025
Density
0.871
nHA
0
nHD
0
nRot
8
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.989
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
0
TPSA
0
logS
-5.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
174.35
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
8
Yes
Quantitative estimation of drug-likeness
:
0.416
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.018
H-HT
0.041
DILI
0.332
AMES
0.05
Rat Oral Acute Toxicity
0.04
FDAMDD
0.032
Skin Sensitization
0.932
Carcinogencity
0.122
Eye Corrosion
0.99
Eye Irritation
0.989
Respiratory Toxicity
0.895
Bioconcentration Factors
2.868
IGC50
4.973
LC50FM
LC50DM
5.569
NR-AR
0.017
NR-AR-LBD
0.002
NR-AhR
0.011
NR-Aromatase
0.017
NR-ER
0.285
NR-ER-LBD
0.006
NR-PPAR-gamma
0.014
SR-ARE
0.044
SR-ATAD5
0.024
SR-HSE
0.131
SR-MMP
0.014
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD21081
Scoliosis
1.0015662674e-02
TCMD13488
Liver Failure
1.0017875805e-02
TCMD04518
Chloracne
1.0017972941e-03
TCMD08983
Folliculitis
1.0050545814e-03
TCMD10052
Heart Injuries
1.0054185436e-02
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