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Basic Information
Basic Information
Structure Compound Image
ID TCMI05629
Ingredient name 12-Hydroxyoctadecanoic acid
Formula C18H36O3
PubChem CID 7789
InChIKey ULQISTXYYBZJSJ-UHFFFAOYSA-N
IUPAC name 12-hydroxyoctadecanoic acid
Canonical SMILES CCCCCCC(CCCCCCCCCCC(=O)O)O
Isomeric SMILES CCCCCCC(CCCCCCCCCCC(=O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 300.483 Volume 343.618 Density 0.874
nHA 3 nHD 2 nRot 16
nRing 0 MaxRing 0 nHet 3
Eye Irritation 0.963 fChar 0 nRig 1
Flexibility 16 Stereo Centers 1 TPSA 57.53
logS -4.0 logP logD 3.0
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) 300.483 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 16 Yes
Quantitative estimation of drug-likeness  :  0.38
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.052 H-HT 0.052 DILI 0.018
AMES 0.004 Rat Oral Acute Toxicity 0.006 FDAMDD 0.071
Skin Sensitization 0.902 Carcinogencity 0.053 Eye Corrosion 0.924
Eye Irritation 0.963 Respiratory Toxicity 0.53 Bioconcentration Factors 0.77
IGC50 5.04 LC50FM LC50DM 4.267
NR-AR 0.514 NR-AR-LBD 0.002 NR-AhR 0.005
NR-Aromatase 0.091 NR-ER 0.246 NR-ER-LBD 0.008
NR-PPAR-gamma 0.985 SR-ARE 0.316 SR-ATAD5 0.003
SR-HSE 0.231 SR-MMP 0.608
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00820 Adult Acute Monocytic Leukemia 1.2043152568e-02
TCMD13194 Leukemia, Acute Monocytic 1.3184443662e-02
TCMD00093 Abnormal cornea morphology 1.3568377527e-03
TCMD04613 Choreoacanthocytosis 1.5221189495e-04
TCMD18518 Perivascular Epithelioid Cell Neoplasms 1.6022773761e-02
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