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Basic Information
Basic Information
Structure Compound Image
ID TCMI08228
Ingredient name 2-Methylpiperidine
Formula C6H13N
PubChem CID 7974
InChIKey NNWUEBIEOFQMSS-UHFFFAOYSA-N
IUPAC name 2-methylpiperidine
Canonical SMILES CC1CCCCN1
Isomeric SMILES CC1CCCCN1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 99.17 Volume 114.773 Density 0.863
nHA 1 nHD 1 nRot 0
nRing 1 MaxRing 6 nHet 1
Eye Irritation 0.608 fChar 0 nRig 6
Flexibility 0 Stereo Centers 1 TPSA 12.03
logS 0.0 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) 99.17 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.48
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.025 H-HT 0.297 DILI 0.054
AMES 0.029 Rat Oral Acute Toxicity 0.927 FDAMDD 0.066
Skin Sensitization 0.644 Carcinogencity 0.387 Eye Corrosion 0.871
Eye Irritation 0.608 Respiratory Toxicity 0.956 Bioconcentration Factors 0.461
IGC50 2.108 LC50FM LC50DM 3.375
NR-AR 0.008 NR-AR-LBD 0.002 NR-AhR 0.032
NR-Aromatase 0.004 NR-ER 0.109 NR-ER-LBD 0.004
NR-PPAR-gamma 0.002 SR-ARE 0.029 SR-ATAD5 0.007
SR-HSE 0.121 SR-MMP 0.005
Basic Information
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