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Basic Information
Basic Information
Structure Compound Image
ID TCMI07133
Ingredient name 2,6,10,14,19-Eicosapentaenoic acid, 2,6,11,15,19-pentamethyl-, ethyl ester
Formula C27H44O2
PubChem CID 5366027
InChIKey AHWACJRODAVZSB-VMXLILKYSA-N
IUPAC name ethyl (2E,6E,10E,14E)-2,6,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
Canonical SMILES CCOC(=O)C(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C
Isomeric SMILES CCOC(=O)/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 400.647 Volume 477.31 Density 0.839
nHA 2 nHD 0 nRot 15
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.921 fChar 0 nRig 6
Flexibility 2.5 Stereo Centers 0 TPSA 26.3
logS -7.0 logP logD 6.0
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) 400.647 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 15 Yes
Quantitative estimation of drug-likeness  :  0.127
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.003 H-HT 0.114 DILI 0.012
AMES 0.0 Rat Oral Acute Toxicity 0.0 FDAMDD 0.41
Skin Sensitization 0.979 Carcinogencity 0.014 Eye Corrosion 0.455
Eye Irritation 0.921 Respiratory Toxicity 0.02 Bioconcentration Factors 3.429
IGC50 5.323 LC50FM LC50DM 6.168
NR-AR 0.003 NR-AR-LBD 0.005 NR-AhR 0.007
NR-Aromatase 0.051 NR-ER 0.053 NR-ER-LBD 0.177
NR-PPAR-gamma 0.005 SR-ARE 0.891 SR-ATAD5 0.004
SR-HSE 0.586 SR-MMP 0.417
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12887 Lactation Disorders 1.0009076441e-05
TCMD16964 Non-Small Cell Lung Carcinoma 1.0043560935e-03
TCMD04211 Ceroid lipofuscinosis, neuronal 1, infantile 1.0067202720e-02
TCMD11367 Hypoplastic Left Heart Syndrome 1.0106039857e-03
TCMD10940 Hyperhomocysteinemia 1.0116006604e-04
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