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Basic Information
Structure
ID
TCMI07143
Ingredient name
2,6,10-Trimethyl-dodecan-1-al
Formula
C14H28O
PubChem CID
18956693
InChIKey
AAANUTWSKMHKQS-UHFFFAOYSA-N
IUPAC name
2,6,10-trimethyldodecanal
Canonical SMILES
CCC(C)CCCC(C)CCCC(C)C=O
Isomeric SMILES
CCC(C)CCCC(C)CCCC(C)C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
212.21
Volume
274.15
Density
0.825
nHA
1
nHD
0
nRot
10
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.978
fChar
0
nRig
1
Flexibility
10
Stereo Centers
3
TPSA
17.07
logS
-5.0
logP
logD
5.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
212.21
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
10
Yes
Quantitative estimation of drug-likeness
:
0.487
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.098
H-HT
0.02
DILI
0.078
AMES
0.007
Rat Oral Acute Toxicity
0.005
FDAMDD
0.028
Skin Sensitization
0.975
Carcinogencity
0.076
Eye Corrosion
0.994
Eye Irritation
0.978
Respiratory Toxicity
0.907
Bioconcentration Factors
2.784
IGC50
4.65
LC50FM
LC50DM
5.079
NR-AR
0.039
NR-AR-LBD
0.003
NR-AhR
0.002
NR-Aromatase
0.014
NR-ER
0.196
NR-ER-LBD
0.233
NR-PPAR-gamma
0.301
SR-ARE
0.018
SR-ATAD5
0.002
SR-HSE
0.188
SR-MMP
0.058
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD02971
Bleeding ulcer
1.0067745550e-04
TCMD22972
Tetanus
1.0071519454e-04
TCMD06692
Diabetes Mellitus
1.0111617702e-02
TCMD01005
Affective Disorders, Psychotic
1.0111642069e-02
TCMD01730
Anus Disease
1.0130417231e-02
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