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Basic Information
Structure
ID
TCMI03049
Ingredient name
Neryl valerate
Formula
C15H26O2
PubChem CID
6436375
InChIKey
CVSWGLSBJFKWMW-KAMYIIQDSA-N
IUPAC name
[(2Z)-3,7-dimethylocta-2,6-dienyl] pentanoate
Canonical SMILES
CCCCC(=O)OCC=C(C)CCC=C(C)C
Isomeric SMILES
CCCCC(=O)OC/C=C(/C)\CCC=C(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
238.37
Volume
277.667
Density
0.858
nHA
2
nHD
0
nRot
9
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.893
fChar
0
nRig
3
Flexibility
3
Stereo Centers
0
TPSA
26.3
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)
238.37
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
9
Yes
Quantitative estimation of drug-likeness
:
0.462
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.023
H-HT
0.599
DILI
0.038
AMES
0.004
Rat Oral Acute Toxicity
0.033
FDAMDD
0.018
Skin Sensitization
0.922
Carcinogencity
0.221
Eye Corrosion
0.674
Eye Irritation
0.893
Respiratory Toxicity
0.089
Bioconcentration Factors
1.254
IGC50
3.549
LC50FM
LC50DM
5.325
NR-AR
0.028
NR-AR-LBD
0.004
NR-AhR
0.006
NR-Aromatase
0.013
NR-ER
0.075
NR-ER-LBD
0.1
NR-PPAR-gamma
0.01
SR-ARE
0.046
SR-ATAD5
0.004
SR-HSE
0.49
SR-MMP
0.009
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10974
Hyperlipidemia
1.0365214428e-02
TCMD13227
Leukemia-Lymphoma, Adult T-Cell
1.0365501013e-03
TCMD23721
Ureteral Calculi
1.0405884303e-02
TCMD10626
Hirschsprung Disease
1.0451709800e-02
TCMD18033
Papilledema
1.0494489042e-03
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