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
TCMI22516
Ingredient name
e-nerolidol
Formula
C15H26O
PubChem CID
5284507
InChIKey
FQTLCLSUCSAZDY-SDNWHVSQSA-N
IUPAC name
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Canonical SMILES
CC(=CCCC(=CCCC(C)(C=C)O)C)C
Isomeric SMILES
CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
222.37
Volume
268.877
Density
0.826
nHA
1
nHD
1
nRot
7
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.974
fChar
0
nRig
3
Flexibility
2.333
Stereo Centers
1
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)
222.37
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
7
Yes
Quantitative estimation of drug-likeness
:
0.633
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.015
H-HT
0.317
DILI
0.012
AMES
0.002
Rat Oral Acute Toxicity
0.004
FDAMDD
0.039
Skin Sensitization
0.935
Carcinogencity
0.045
Eye Corrosion
0.438
Eye Irritation
0.974
Respiratory Toxicity
0.018
Bioconcentration Factors
2.721
IGC50
3.546
LC50FM
LC50DM
5.863
NR-AR
0.005
NR-AR-LBD
0.003
NR-AhR
0.006
NR-Aromatase
0.016
NR-ER
0.073
NR-ER-LBD
0.017
NR-PPAR-gamma
0.003
SR-ARE
0.095
SR-ATAD5
0.005
SR-HSE
0.274
SR-MMP
0.489
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01424
Amyotrophic Lateral Sclerosis 4, Juvenile
1.0182455210e-02
TCMD10841
Hydrops Fetalis, Nonimmune
1.0182455210e-02
TCMD05796
Cooley's anemia
1.0242303631e-03
TCMD08697
Febrile Seizures, Familial, 6
1.0535636107e-05
TCMD05120
Cockayne Syndrome, Type II
1.0848852389e-02
«
1
2
3
…
45
»
BACK
