Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI16714
Ingredient name
Thioctic acid
Formula
C8H14O2S2
PubChem CID
864
InChIKey
AGBQKNBQESQNJD-UHFFFAOYSA-N
IUPAC name
5-(dithiolan-3-yl)pentanoic acid
Canonical SMILES
C1CSSC1CCCCC(=O)O
Isomeric SMILES
C1CSSC1CCCCC(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
206.04
Volume
190.33
Density
1.083
nHA
2
nHD
1
nRot
5
nRing
1
MaxRing
5
nHet
4
Eye Irritation
0.972
fChar
0
nRig
6
Flexibility
0.833
Stereo Centers
1
TPSA
37.3
logS
-3.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
206.04
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.554
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.007
H-HT
0.135
DILI
0.285
AMES
0.023
Rat Oral Acute Toxicity
0.033
FDAMDD
0.393
Skin Sensitization
0.882
Carcinogencity
0.82
Eye Corrosion
0.925
Eye Irritation
0.972
Respiratory Toxicity
0.254
Bioconcentration Factors
0.409
IGC50
2.993
LC50FM
LC50DM
4.716
NR-AR
0.091
NR-AR-LBD
0.009
NR-AhR
0.01
NR-Aromatase
0.018
NR-ER
0.315
NR-ER-LBD
0.611
NR-PPAR-gamma
0.958
SR-ARE
0.149
SR-ATAD5
0.009
SR-HSE
0.017
SR-MMP
0.018
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06129
Cyclic neutropenia
1.0005526679e-09
TCMD13217
Leukemia, Myelomonocytic, Chronic
1.0021714018e-02
TCMD01604
Angiogenic Switch
1.0053370608e-02
TCMD04614
Choreoathetosis
1.0053370608e-02
TCMD21098
Seasonal Affective Disorder
1.0095523248e-04
«
1
2
3
…
593
»
BACK
