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
TCMI02734
Ingredient name
(E)-hexadec-2-en-1-ol
Formula
C16H32O
PubChem CID
5362706
InChIKey
MIDSQDHRRBSMIZ-CCEZHUSRSA-N
IUPAC name
(E)-hexadec-2-en-1-ol
Canonical SMILES
CCCCCCCCCCCCCC=CCO
Isomeric SMILES
CCCCCCCCCCCCC/C=C/CO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
240.42
Volume
291.446
Density
0.824
nHA
1
nHD
1
nRot
13
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.941
fChar
0
nRig
1
Flexibility
13
Stereo Centers
0
TPSA
20.23
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)
240.42
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
6.0
No
Number of Rotatable Bonds (NumRotatableBonds)
13
Yes
Quantitative estimation of drug-likeness
:
0.345
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.103
H-HT
0.022
DILI
0.039
AMES
0.003
Rat Oral Acute Toxicity
0.02
FDAMDD
0.522
Skin Sensitization
0.96
Carcinogencity
0.039
Eye Corrosion
0.98
Eye Irritation
0.941
Respiratory Toxicity
0.394
Bioconcentration Factors
2.733
IGC50
5.433
LC50FM
LC50DM
5.481
NR-AR
0.004
NR-AR-LBD
0.002
NR-AhR
0.009
NR-Aromatase
0.131
NR-ER
0.308
NR-ER-LBD
0.022
NR-PPAR-gamma
0.058
SR-ARE
0.239
SR-ATAD5
0.002
SR-HSE
0.89
SR-MMP
0.84
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13217
Leukemia, Myelomonocytic, Chronic
1.0008549731e-02
TCMD19390
Primary biliary cirrhosis
1.0025336803e-02
TCMD23202
Tibial Fractures
1.0058951326e-02
TCMD08142
Esophageal carcinoma
1.0092619676e-02
TCMD14144
Malignant neoplasm of esophagus
1.0160117806e-02
«
1
2
3
…
140
»
BACK
