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Basic Information
Basic Information
Structure Compound Image
ID TCMI04587
Ingredient name N-Nitrosopipecolic acid
Formula C6H10N2O3
PubChem CID 20614
InChIKey DSGKTUVITPQPRT-UHFFFAOYSA-N
IUPAC name 1-nitrosopiperidine-2-carboxylic acid
Canonical SMILES C1CCN(C(C1)C(=O)O)N=O
Isomeric SMILES C1CCN(C(C1)C(=O)O)N=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 158.16 Volume 146.867 Density 1.076
nHA 5 nHD 1 nRot 2
nRing 1 MaxRing 6 nHet 5
Eye Irritation 0.857 fChar 0 nRig 8
Flexibility 0.25 Stereo Centers 1 TPSA 69.97
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) 158.16 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 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  :  0.597
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.011 H-HT 0.646 DILI 0.957
AMES 0.111 Rat Oral Acute Toxicity 0.046 FDAMDD 0.037
Skin Sensitization 0.557 Carcinogencity 0.076 Eye Corrosion 0.318
Eye Irritation 0.857 Respiratory Toxicity 0.961 Bioconcentration Factors 0.255
IGC50 2.727 LC50FM LC50DM 3.233
NR-AR 0.008 NR-AR-LBD 0.003 NR-AhR 0.019
NR-Aromatase 0.005 NR-ER 0.185 NR-ER-LBD 0.007
NR-PPAR-gamma 0.009 SR-ARE 0.068 SR-ATAD5 0.005
SR-HSE 0.074 SR-MMP 0.007
Basic Information
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