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Basic Information
Structure
ID
TCMI17831
Ingredient name
Docosanoic acid
Formula
C22H44O2
PubChem CID
8215
InChIKey
UKMSUNONTOPOIO-UHFFFAOYSA-N
IUPAC name
docosanoic acid
Canonical SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O
Isomeric SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
340.33
Volume
404.012
Density
0.842
nHA
2
nHD
1
nRot
20
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.933
fChar
0
nRig
1
Flexibility
20
Stereo Centers
0
TPSA
37.3
logS
-7.0
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)
340.33
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
9.0
No
Number of Rotatable Bonds (NumRotatableBonds)
20
Yes
Quantitative estimation of drug-likeness
:
0.229
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.14
H-HT
0.018
DILI
0.054
AMES
0.005
Rat Oral Acute Toxicity
0.016
FDAMDD
0.013
Skin Sensitization
0.95
Carcinogencity
0.035
Eye Corrosion
0.973
Eye Irritation
0.933
Respiratory Toxicity
0.877
Bioconcentration Factors
1.68
IGC50
5.759
LC50FM
LC50DM
5.183
NR-AR
0.16
NR-AR-LBD
0.002
NR-AhR
0.012
NR-Aromatase
0.107
NR-ER
0.359
NR-ER-LBD
0.007
NR-PPAR-gamma
0.975
SR-ARE
0.34
SR-ATAD5
0.002
SR-HSE
0.499
SR-MMP
0.175
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03806
Carotid Atherosclerosis
1.0070438819e-02
TCMD10293
Hepatitis A
1.0094264227e-06
TCMD10535
Herpes Simplex Infections
1.0105613896e-05
TCMD05980
Craniocerebral Trauma
1.0128310784e-02
TCMD03500
candidiasis, invasive
1.0159231620e-03
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