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Basic Information
Structure
ID
TCMI11667
Ingredient name
Heptadecanoic acid, 4-methyl-
Formula
C18H36O2
PubChem CID
5319673
InChIKey
YJSYQGRKJYFNIE-UHFFFAOYSA-N
IUPAC name
4-methylheptadecanoic acid
Isomeric SMILES
CCCCCCCCCCCCCC(C)CCC(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
284.27
Volume
334.828
Density
0.849
nHA
2
nHD
1
nRot
15
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.973
fChar
0
nRig
1
Flexibility
15
Stereo Centers
1
TPSA
37.3
logS
-6.0
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)
284.27
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
15
Yes
Quantitative estimation of drug-likeness
:
0.364
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.04
H-HT
0.026
DILI
0.066
AMES
0.004
Rat Oral Acute Toxicity
0.022
FDAMDD
0.021
Skin Sensitization
0.925
Carcinogencity
0.05
Eye Corrosion
0.97
Eye Irritation
0.973
Respiratory Toxicity
0.884
Bioconcentration Factors
1.729
IGC50
5.235
LC50FM
LC50DM
4.574
NR-AR
0.592
NR-AR-LBD
0.002
NR-AhR
0.006
NR-Aromatase
0.025
NR-ER
0.238
NR-ER-LBD
0.008
NR-PPAR-gamma
0.965
SR-ARE
0.144
SR-ATAD5
0.003
SR-HSE
0.164
SR-MMP
0.171
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19519
Progressive bulbar palsy
1.0110888655e-02
TCMD23202
Tibial Fractures
1.0142433484e-02
TCMD10304
Hepatitis C, Chronic
1.0242663856e-03
TCMD06042
Crohn's disease of large bowel
1.0259299684e-02
TCMD13717
Lupus Vasculitis, Central Nervous System
1.0259299684e-02
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