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
TCMI02462
Ingredient name
(9Z,12Z)-Octadeca-9,12-dien-1-ol
Formula
C18H34O
PubChem CID
5365682
InChIKey
JXNPEDYJTDQORS-HZJYTTRNSA-N
IUPAC name
(9Z,12Z)-octadeca-9,12-dien-1-ol
Canonical SMILES
CCCCCC=CCC=CCCCCCCCCO
Isomeric SMILES
CCCCC/C=C\C/C=C\CCCCCCCCO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
266.5
Volume
323.402
Density
0.823
nHA
1
nHD
1
nRot
14
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.978
fChar
0
nRig
2
Flexibility
7
Stereo Centers
0
TPSA
20.23
logS
-3.0
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)
266.5
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)
14
Yes
Quantitative estimation of drug-likeness
:
0.311
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.171
H-HT
0.209
DILI
0.019
AMES
0.148
Rat Oral Acute Toxicity
0.035
FDAMDD
0.056
Skin Sensitization
0.967
Carcinogencity
0.231
Eye Corrosion
0.878
Eye Irritation
0.978
Respiratory Toxicity
0.72
Bioconcentration Factors
2.057
IGC50
5.288
LC50FM
LC50DM
4.235
NR-AR
0.002
NR-AR-LBD
0.002
NR-AhR
0.002
NR-Aromatase
0.283
NR-ER
0.253
NR-ER-LBD
0.01
NR-PPAR-gamma
0.542
SR-ARE
0.249
SR-ATAD5
0.003
SR-HSE
0.934
SR-MMP
0.69
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD20477
Respiratory Syncytial Virus Infections
9.9959398297e-06
«
1
…
817
818
819
»
BACK
