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Basic Information
Basic Information
Structure Compound Image
ID TCMI03022
Ingredient name (Z)-11-Hexadecen-1-ol
Formula C16H32O
PubChem CID 5283305
InChIKey RHVMNRHQWXIJIS-WAYWQWQTSA-N
IUPAC name (Z)-hexadec-11-en-1-ol
Canonical SMILES CCCCC=CCCCCCCCCCCO
Isomeric SMILES CCCC/C=C\CCCCCCCCCCO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 240.431 Volume 291.446 Density 0.824
nHA 1 nHD 1 nRot 13
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.987 fChar 0 nRig 1
Flexibility 13 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) 240.431 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.345
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.227 H-HT 0.03 DILI 0.025
AMES 0.029 Rat Oral Acute Toxicity 0.035 FDAMDD 0.019
Skin Sensitization 0.958 Carcinogencity 0.063 Eye Corrosion 0.97
Eye Irritation 0.987 Respiratory Toxicity 0.407 Bioconcentration Factors 2.327
IGC50 5.233 LC50FM LC50DM 4.358
NR-AR 0.008 NR-AR-LBD 0.002 NR-AhR 0.003
NR-Aromatase 0.144 NR-ER 0.309 NR-ER-LBD 0.02
NR-PPAR-gamma 0.316 SR-ARE 0.115 SR-ATAD5 0.004
SR-HSE 0.878 SR-MMP 0.349
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD16624 Neuroferritinopathy 1.0498617068e-04
TCMD16455 Neurodegeneration with brain iron accumulation (NBIA) 1.2058348865e-03
TCMD01792 aphasia, broca 1.2254905202e-02
TCMD04381 Childhood B-Cell Acute Lymphoblastic Leukemia 1.3744951178e-07
TCMD01309 Alzheimer disease, familial, type 3 1.4458811576e-02
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