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Basic Information
Structure
ID
TCMI01427
Ingredient name
(E,Z)-farnesol
Formula
C15H26O
PubChem CID
1549109
InChIKey
CRDAMVZIKSXKFV-GNESMGCMSA-N
IUPAC name
(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Canonical SMILES
CC(=CCCC(=CCCC(=CCO)C)C)C
Isomeric SMILES
CC(=CCC/C(=C\CC/C(=C/CO)/C)/C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
222.372
Volume
268.877
Density
0.826
nHA
1
nHD
1
nRot
7
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.975
fChar
0
nRig
3
Flexibility
2.333
Stereo Centers
0
TPSA
20.23
logS
-4.0
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)
222.372
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
7
Yes
Quantitative estimation of drug-likeness
:
0.633
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.018
H-HT
0.809
DILI
0.013
AMES
0.002
Rat Oral Acute Toxicity
0.005
FDAMDD
0.205
Skin Sensitization
0.964
Carcinogencity
0.052
Eye Corrosion
0.27
Eye Irritation
0.975
Respiratory Toxicity
0.01
Bioconcentration Factors
2.098
IGC50
3.451
LC50FM
LC50DM
5.366
NR-AR
0.002
NR-AR-LBD
0.003
NR-AhR
0.01
NR-Aromatase
0.008
NR-ER
0.067
NR-ER-LBD
0.016
NR-PPAR-gamma
0.004
SR-ARE
0.158
SR-ATAD5
0.004
SR-HSE
0.476
SR-MMP
0.081
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14799
Metal Metabolism Disorder
1.0129913383e-02
TCMD15708
Muscular Dystrophy, Congenital, Lmna-Related
1.0129913383e-02
TCMD04881
Chronic Q Fever
1.0136404664e-03
TCMD08514
Familial hypercholesterolemia - homozygous
1.0136404664e-03
TCMD14931
Mevalonic Aciduria
1.0136404664e-03
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