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Basic Information
Basic Information
Structure Compound Image
ID TCMI03398
Ingredient name 3-Butyl-1,2,4-cyclopentanetrione
Formula C9H12O3
PubChem CID 39435
InChIKey HMFXLRRRGHKBCH-UHFFFAOYSA-N
IUPAC name 3-butylcyclopentane-1,2,4-trione
Canonical SMILES CCCCC1C(=O)CC(=O)C1=O
Isomeric SMILES CCCCC1C(=O)CC(=O)C1=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 168.192 Volume 174.125 Density 0.965
nHA 3 nHD 0 nRot 3
nRing 1 MaxRing 5 nHet 3
Eye Irritation 0.868 fChar 0 nRig 8
Flexibility 0.375 Stereo Centers 1 TPSA 51.21
logS -2.0 logP logD 0.0
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) 168.192 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 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  :  0.464
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.014 H-HT 0.082 DILI 0.759
AMES 0.169 Rat Oral Acute Toxicity 0.207 FDAMDD 0.019
Skin Sensitization 0.543 Carcinogencity 0.574 Eye Corrosion 0.951
Eye Irritation 0.868 Respiratory Toxicity 0.953 Bioconcentration Factors 0.517
IGC50 3.752 LC50FM LC50DM 3.904
NR-AR 0.005 NR-AR-LBD 0.027 NR-AhR 0.075
NR-Aromatase 0.02 NR-ER 0.109 NR-ER-LBD 0.012
NR-PPAR-gamma 0.896 SR-ARE 0.58 SR-ATAD5 0.513
SR-HSE 0.024 SR-MMP 0.128
Basic Information
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