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Basic Information
Basic Information
Structure Compound Image
ID TCMI10132
Ingredient name Hexylidyneoxidanium
Formula C6H10O
PubChem CID 53628050
InChIKey LTMHFFNOXFSDQV-UHFFFAOYSA-N
IUPAC name hexylidyneoxidanium
Canonical SMILES [CH2-]CCCCC#[O+]
Isomeric SMILES [CH2-]CCCCC#[O+]
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 98.14 Volume 115.85 Density 0.847
nHA 1 nHD 0 nRot 3
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.99 fChar 0 nRig 1
Flexibility 3 Stereo Centers 0 TPSA 19.9
logS -2.0 logP logD 1.0
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) 98.14 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.291
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.071 H-HT 0.025 DILI 0.147
AMES 0.035 Rat Oral Acute Toxicity 0.23 FDAMDD 0.025
Skin Sensitization 0.869 Carcinogencity 0.48 Eye Corrosion 0.994
Eye Irritation 0.99 Respiratory Toxicity 0.79 Bioconcentration Factors 1.659
IGC50 3.69 LC50FM LC50DM 4.214
NR-AR 0.247 NR-AR-LBD 0.005 NR-AhR 0.024
NR-Aromatase 0.097 NR-ER 0.165 NR-ER-LBD 0.015
NR-PPAR-gamma 0.098 SR-ARE 0.063 SR-ATAD5 0.009
SR-HSE 0.258 SR-MMP 0.018
Basic Information
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