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Basic Information
Basic Information
Structure Compound Image
ID TCMI04137
Ingredient name 1-(Pyrrolidin-2-yl)propan-2-one
Formula C7H13NO
PubChem CID 45085262
InChIKey ZAJDAGLJUKMNJL-UHFFFAOYSA-N
IUPAC name 1-pyrrolidin-2-ylpropan-2-one
Canonical SMILES CC(=O)CC1CCCN1
Isomeric SMILES CC(=O)CC1CCCN1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 127.18 Volume 138.222 Density 0.92
nHA 2 nHD 1 nRot 2
nRing 1 MaxRing 5 nHet 2
Eye Irritation 0.676 fChar 0 nRig 6
Flexibility 0.333 Stereo Centers 1 TPSA 29.1
logS 0.0 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) 127.18 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.592
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.018 H-HT 0.479 DILI 0.068
AMES 0.02 Rat Oral Acute Toxicity 0.535 FDAMDD 0.193
Skin Sensitization 0.825 Carcinogencity 0.801 Eye Corrosion 0.754
Eye Irritation 0.676 Respiratory Toxicity 0.804 Bioconcentration Factors 0.136
IGC50 1.878 LC50FM LC50DM 3.268
NR-AR 0.016 NR-AR-LBD 0.002 NR-AhR 0.035
NR-Aromatase 0.004 NR-ER 0.158 NR-ER-LBD 0.003
NR-PPAR-gamma 0.004 SR-ARE 0.04 SR-ATAD5 0.014
SR-HSE 0.013 SR-MMP 0.007
Basic Information
Related Targets
Basic Information
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