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Basic Information
Structure
ID
TCMI01374
Ingredient name
2-Octenal
Formula
C8H14O
PubChem CID
5283324
InChIKey
LVBXEMGDVWVTGY-VOTSOKGWSA-N
IUPAC name
(E)-oct-2-enal
Canonical SMILES
CCCCCC=CC=O
Isomeric SMILES
CCCCC/C=C/C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
126.199
Volume
150.442
Density
0.838
nHA
1
nHD
0
nRot
5
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.99
fChar
0
nRig
2
Flexibility
2.5
Stereo Centers
0
TPSA
17.07
logS
-2.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
126.199
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.314
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.028
H-HT
0.064
DILI
0.096
AMES
0.716
Rat Oral Acute Toxicity
0.128
FDAMDD
0.059
Skin Sensitization
0.949
Carcinogencity
0.783
Eye Corrosion
0.982
Eye Irritation
0.99
Respiratory Toxicity
0.927
Bioconcentration Factors
1.407
IGC50
4.35
LC50FM
LC50DM
4.834
NR-AR
0.007
NR-AR-LBD
0.004
NR-AhR
0.006
NR-Aromatase
0.005
NR-ER
0.095
NR-ER-LBD
0.012
NR-PPAR-gamma
0.007
SR-ARE
0.182
SR-ATAD5
0.006
SR-HSE
0.051
SR-MMP
0.007
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08084
Erythema Nodosum
1.0016943730e-02
TCMD17974
Pancreatitis, chronic
1.0116464619e-03
TCMD03521
Capillary Leak Syndrome
1.0456275392e-02
TCMD10294
Hepatitis B
1.0667248428e-03
TCMD01132
Alcohol Use Disorder
1.0808406177e-02
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