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Basic Information
Basic Information
Structure Compound Image
ID TCMI15383
Ingredient name 8-Octadecenoic acid
Formula C18H34O2
PubChem CID 5282758
InChIKey WRIDQFICGBMAFQ-ZHACJKMWSA-N
IUPAC name (E)-octadec-8-enoic acid
Canonical SMILES CCCCCCCCCC=CCCCCCCC(=O)O
Isomeric SMILES CCCCCCCCC/C=C/CCCCCCC(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 282.26 Volume 332.192 Density 0.85
nHA 2 nHD 1 nRot 15
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.959 fChar 0 nRig 2
Flexibility 7.5 Stereo Centers 0 TPSA 37.3
logS -5.0 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) 282.26 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 15 Yes
Quantitative estimation of drug-likeness  :  0.291
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.048 H-HT 0.035 DILI 0.018
AMES 0.002 Rat Oral Acute Toxicity 0.015 FDAMDD 0.021
Skin Sensitization 0.932 Carcinogencity 0.044 Eye Corrosion 0.964
Eye Irritation 0.959 Respiratory Toxicity 0.834 Bioconcentration Factors 1.954
IGC50 5.293 LC50FM LC50DM 5.237
NR-AR 0.03 NR-AR-LBD 0.003 NR-AhR 0.009
NR-Aromatase 0.06 NR-ER 0.262 NR-ER-LBD 0.006
NR-PPAR-gamma 0.978 SR-ARE 0.391 SR-ATAD5 0.005
SR-HSE 0.66 SR-MMP 0.776
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD02153 ATRICHIA WITH PAPULAR LESIONS 1.0004656107e-02
TCMD02570 Bartter Disease 1.0004656107e-02
TCMD10045 Heart failure with preserved ejection fraction [HFpEF] 1.0004656107e-02
TCMD20841 Rotavirus Infections 1.0004656107e-02
TCMD02490 Balo's Concentric Sclerosis 1.0051967728e-03
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