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Basic Information
Basic Information
Structure Compound Image
ID TCMI03139
Ingredient name Oleyl alcohol
Formula C18H36O
PubChem CID 5284499
InChIKey ALSTYHKOOCGGFT-KTKRTIGZSA-N
IUPAC name (Z)-octadec-9-en-1-ol
Canonical SMILES CCCCCCCCC=CCCCCCCCCO
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCCO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 268.5 Volume 326.038 Density 0.823
nHA 1 nHD 1 nRot 15
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.983 fChar 0 nRig 1
Flexibility 15 Stereo Centers 0 TPSA 20.23
logS -4.0 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) 268.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 15 Yes
Quantitative estimation of drug-likeness  :  0.284
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.305 H-HT 0.026 DILI 0.028
AMES 0.026 Rat Oral Acute Toxicity 0.028 FDAMDD 0.02
Skin Sensitization 0.964 Carcinogencity 0.052 Eye Corrosion 0.975
Eye Irritation 0.983 Respiratory Toxicity 0.5 Bioconcentration Factors 1.971
IGC50 5.444 LC50FM LC50DM 4.708
NR-AR 0.009 NR-AR-LBD 0.002 NR-AhR 0.004
NR-Aromatase 0.204 NR-ER 0.341 NR-ER-LBD 0.026
NR-PPAR-gamma 0.383 SR-ARE 0.166 SR-ATAD5 0.005
SR-HSE 0.878 SR-MMP 0.354
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD18458 Peripheral arterial stenosis 1.0060211358e-03
TCMD13864 M5b Acute differentiated monocytic leukemia 1.0107120223e-02
TCMD17026 Nonspherocytic hemolytic anemia 1.0156020284e-03
TCMD18880 Pleomorphic Adenoma Carcinoma 1.0156020284e-03
TCMD20005 Pyruvate Kinase Deficiency of Red Cells 1.0156020284e-03
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