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
TCMI08052
Ingredient name
2-Methylbutanoic acid
Formula
C5H10O2
PubChem CID
8314
InChIKey
WLAMNBDJUVNPJU-UHFFFAOYSA-N
IUPAC name
2-methylbutanoic acid
Canonical SMILES
CCC(C)C(=O)O
Isomeric SMILES
CCC(C)C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
102.133
Volume
109.98
Density
0.928
nHA
2
nHD
1
nRot
2
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.994
fChar
0
nRig
1
Flexibility
2
Stereo Centers
1
TPSA
37.3
logS
0.0
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)
102.133
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.567
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.008
H-HT
0.101
DILI
0.056
AMES
0.006
Rat Oral Acute Toxicity
0.199
FDAMDD
0.01
Skin Sensitization
0.179
Carcinogencity
0.047
Eye Corrosion
0.985
Eye Irritation
0.994
Respiratory Toxicity
0.199
Bioconcentration Factors
0.341
IGC50
2.611
LC50FM
LC50DM
3.455
NR-AR
0.366
NR-AR-LBD
0.004
NR-AhR
0.011
NR-Aromatase
0.003
NR-ER
0.265
NR-ER-LBD
0.032
NR-PPAR-gamma
0.018
SR-ARE
0.018
SR-ATAD5
0.007
SR-HSE
0.03
SR-MMP
0.011
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19950
Purpura, Thrombotic Thrombocytopenic
1.0005334913e-03
TCMD06374
delusional disorder
1.0008244707e-03
TCMD08282
extrahepatic cholestasis
1.0041370859e-03
TCMD09845
Granulomatosis with polyangiitis
1.0053049709e-03
TCMD23189
Thyrotoxicosis
1.0053700366e-02
«
1
2
3
…
302
»
BACK
