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Basic Information
Basic Information
Structure Compound Image
ID TCMI05767
Ingredient name 13-Docosenoic acid
Formula C22H42O2
PubChem CID 8216
InChIKey DPUOLQHDNGRHBS-UHFFFAOYSA-N
IUPAC name docos-13-enoic acid
Canonical SMILES CCCCCCCCC=CCCCCCCCCCCCC(=O)O
Isomeric SMILES CCCCCCCCC=CCCCCCCCCCCCC(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 338.576 Volume 401.376 Density 0.843
nHA 2 nHD 1 nRot 19
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.939 fChar 0 nRig 2
Flexibility 9.5 Stereo Centers 0 TPSA 37.3
logS -6.0 logP logD 4.0
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) 338.576 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) 19 Yes
Quantitative estimation of drug-likeness  :  0.194
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.083 H-HT 0.014 DILI 0.015
AMES 0.004 Rat Oral Acute Toxicity 0.011 FDAMDD 0.012
Skin Sensitization 0.961 Carcinogencity 0.059 Eye Corrosion 0.975
Eye Irritation 0.939 Respiratory Toxicity 0.654 Bioconcentration Factors 2.085
IGC50 5.468 LC50FM LC50DM 5.013
NR-AR 0.257 NR-AR-LBD 0.003 NR-AhR 0.009
NR-Aromatase 0.214 NR-ER 0.312 NR-ER-LBD 0.008
NR-PPAR-gamma 0.978 SR-ARE 0.378 SR-ATAD5 0.003
SR-HSE 0.61 SR-MMP 0.722
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10171 hemolytic anemia 1.0007371303e-04
TCMD03150 Brain Infarction 1.0022989277e-05
TCMD09977 Hand-Foot Syndrome 1.0030204187e-05
TCMD16649 Neurogenic Inflammation 1.0031522425e-05
TCMD07987 Epileptic encephalopathy, Lennox-Gastaut type 1.0035627771e-04
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