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
TCMI03134
Ingredient name
cis-Nerolidol
Formula
C15H26O
PubChem CID
5320128
InChIKey
FQTLCLSUCSAZDY-KAMYIIQDSA-N
IUPAC name
(6Z)-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)
222.372
Volume
268.877
Density
0.826
nHA
1
nHD
1
nRot
7
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.972
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)
222.372
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
0.027
H-HT
0.374
DILI
0.015
AMES
0.003
Rat Oral Acute Toxicity
0.01
FDAMDD
0.023
Skin Sensitization
0.924
Carcinogencity
0.146
Eye Corrosion
0.238
Eye Irritation
0.972
Respiratory Toxicity
0.014
Bioconcentration Factors
2.019
IGC50
2.867
LC50FM
LC50DM
5.23
NR-AR
0.007
NR-AR-LBD
0.003
NR-AhR
0.003
NR-Aromatase
0.012
NR-ER
0.123
NR-ER-LBD
0.114
NR-PPAR-gamma
0.004
SR-ARE
0.051
SR-ATAD5
0.005
SR-HSE
0.335
SR-MMP
0.424
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD11087
Hypersensitivity, Immediate
1.0002468908e-07
TCMD22441
Stomatitis, Aphthous
1.0007215296e-13
TCMD01133
Alcohol Withdrawal Delirium
1.0012463497e-23
TCMD16737
Neuropathy, Painful
1.0013153988e-10
TCMD08650
Fasciculation
1.0013403703e-04
«
1
2
3
…
369
»
BACK
