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Basic Information
Structure
ID
TCMI12547
Ingredient name
5,8,11,14-Eicosatetraynoic acid
Formula
C20H24O2
PubChem CID
1780
InChIKey
MGLDCXPLYOWQRP-UHFFFAOYSA-N
IUPAC name
icosa-5,8,11,14-tetraynoic acid
Canonical SMILES
CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
Isomeric SMILES
CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
296.41
Volume
348.328
Density
0.85
nHA
2
nHD
1
nRot
6
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.987
fChar
0
nRig
5
Flexibility
1.2
Stereo Centers
0
TPSA
37.3
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)
296.41
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.594
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0
H-HT
0.18
DILI
0.895
AMES
0.011
Rat Oral Acute Toxicity
0.859
FDAMDD
0.992
Skin Sensitization
0.98
Carcinogencity
0.492
Eye Corrosion
0.982
Eye Irritation
0.987
Respiratory Toxicity
0.981
Bioconcentration Factors
0.702
IGC50
3.619
LC50FM
LC50DM
5.757
NR-AR
0.001
NR-AR-LBD
0.555
NR-AhR
0.945
NR-Aromatase
0.216
NR-ER
0.358
NR-ER-LBD
0.068
NR-PPAR-gamma
0.976
SR-ARE
0.995
SR-ATAD5
0.139
SR-HSE
0.902
SR-MMP
0.203
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD05073
Clonic Seizures
1.0025173305e-02
TCMD06024
cribriform carcinoma
1.0059694785e-04
TCMD04899
Chronic sinusitis
1.0160555731e-03
TCMD10535
Herpes Simplex Infections
1.0209786730e-02
TCMD21051
Scleroderma
1.0215709718e-03
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