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Basic Information
Basic Information
Structure Compound Image
ID TCMI07572
Ingredient name 2-Arachidonoylglycerol
Formula C23H38O4
PubChem CID 5282280
InChIKey RCRCTBLIHCHWDZ-DOFZRALJSA-N
IUPAC name 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Canonical SMILES CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO
Isomeric SMILES CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 378.5 Volume 428.343 Density 0.883
nHA 4 nHD 2 nRot 18
nRing 0 MaxRing 0 nHet 4
Eye Irritation 0.026 fChar 0 nRig 5
Flexibility 3.6 Stereo Centers 0 TPSA 66.76
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) 378.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 18 Yes
Quantitative estimation of drug-likeness  :  0.212
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.165 H-HT 0.273 DILI 0.006
AMES 0.922 Rat Oral Acute Toxicity 0.002 FDAMDD 0.081
Skin Sensitization 0.957 Carcinogencity 0.843 Eye Corrosion 0.003
Eye Irritation 0.026 Respiratory Toxicity 0.728 Bioconcentration Factors 1.177
IGC50 4.81 LC50FM LC50DM 3.608
NR-AR 0.003 NR-AR-LBD 0.004 NR-AhR 0.002
NR-Aromatase 0.615 NR-ER 0.069 NR-ER-LBD 0.009
NR-PPAR-gamma 0.929 SR-ARE 0.698 SR-ATAD5 0.009
SR-HSE 0.961 SR-MMP 0.116
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD23677 Unipolar Depression 1.0013909394e-03
TCMD01043 Agnosia for Pain 1.0325804540e-04
TCMD19700 Pseudohyperkalemia Cardiff 1.0635563417e-04
TCMD22585 Substance Use Disorders 1.1483967041e-04
TCMD15424 Motion Sickness 1.2030749952e-04
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