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Basic Information
Basic Information
Structure Compound Image
ID TCMI02642
Ingredient name 3-Hexenal
Formula C6H10O
PubChem CID 643139
InChIKey GXANMBISFKBPEX-ONEGZZNKSA-N
IUPAC name (E)-hex-3-enal
Canonical SMILES CCC=CCC=O
Isomeric SMILES CC/C=C/CC=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 98.145 Volume 115.85 Density 0.847
nHA 1 nHD 0 nRot 3
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.994 fChar 0 nRig 2
Flexibility 1.5 Stereo Centers 0 TPSA 17.07
logS -1.0 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) 98.145 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.386
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.03 H-HT 0.106 DILI 0.019
AMES 0.647 Rat Oral Acute Toxicity 0.017 FDAMDD 0.228
Skin Sensitization 0.958 Carcinogencity 0.692 Eye Corrosion 0.993
Eye Irritation 0.994 Respiratory Toxicity 0.958 Bioconcentration Factors 0.695
IGC50 3.401 LC50FM LC50DM 4.747
NR-AR 0.005 NR-AR-LBD 0.019 NR-AhR 0.019
NR-Aromatase 0.019 NR-ER 0.126 NR-ER-LBD 0.011
NR-PPAR-gamma 0.036 SR-ARE 0.585 SR-ATAD5 0.01
SR-HSE 0.173 SR-MMP 0.03
Basic Information
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