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Basic Information
Basic Information
Structure Compound Image
ID TCMI22590
Ingredient name 5,8,11,14-Eicosatetraenoic acid
Formula C20H32O2
PubChem CID 5312542
InChIKey YZXBAPSDXZZRGB-CGRWFSSPSA-N
IUPAC name (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoic acid
Canonical SMILES C1=CC(=C(C(=C1)O)O)O,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
Isomeric SMILES CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 370.11 Volume 366.61 Density 1.01
nHA 7 nHD 5 nRot 3
nRing 3 MaxRing 10 nHet 7
Eye Irritation 0.909 fChar 0 nRig 19
Flexibility 0.158 Stereo Centers 0 TPSA 131.36
logS -3.0 logP logD 2.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 370.11 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.352
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.014 H-HT 0.312 DILI 0.978
AMES 0.672 Rat Oral Acute Toxicity 0.124 FDAMDD 0.115
Skin Sensitization 0.918 Carcinogencity 0.065 Eye Corrosion 0.003
Eye Irritation 0.909 Respiratory Toxicity 0.068 Bioconcentration Factors 1.225
IGC50 4.55 LC50FM LC50DM 6.003
NR-AR 0.011 NR-AR-LBD 0.101 NR-AhR 0.94
NR-Aromatase 0.912 NR-ER 0.904 NR-ER-LBD 0.915
NR-PPAR-gamma 0.973 SR-ARE 0.846 SR-ATAD5 0.407
SR-HSE 0.822 SR-MMP 0.968
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13944 Macular Edema 1.0044563700e-02
TCMD19180 Post-Dural Puncture Headache 1.0118221154e-02
TCMD06815 Diarrhea-associated hemolytic uremic syndrome 1.0119060887e-03
TCMD09003 Foot osteomyelitis 1.0119060887e-03
TCMD10975 Hyperlipidemia, Familial Combined 1.0140932257e-02
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