IMPPAT Phytochemical information: 
1-Methylpyrrolidine-3-carboxylic acid

1-Methylpyrrolidine-3-carboxylic acid
Summary

SMILES: CN1CCC(C1)C(=O)O
InChI: InChI=1S/C6H11NO2/c1-7-3-2-5(4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKey: LJGFIWDOHOWUOY-UHFFFAOYSA-N
DeepSMILES: CNCCCC5)C=O)O
Scaffold Graph/Node/Bond level: C1CCNC1
Scaffold Graph/Node level: C1CCNC1
Scaffold Graph level: C1CCCC1
Functional groups: CC(=O)O; CN(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyrrolidines
ClassyFire Subclass: Pyrrolidine carboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
Synonymous chemical names:
achyranthine, 1-methylpyrrolidine-3-carboxylic acid
External chemical identifiers:
CID:CID_322598; SureChEMBL:SCHEMBL992118; MolPort-001-794-865
Chemical structure download


1-Methylpyrrolidine-3-carboxylic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 129.16
Log P RDKit 0.02
Topological polar surface area (Å2) RDKit 40.54
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.17
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.83
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


1-Methylpyrrolidine-3-carboxylic acid
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.542384


1-Methylpyrrolidine-3-carboxylic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.76
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No