IMPPAT Phytochemical information: 
L-Canavanine sulfate
L-Canavanine sulfate
Summary

SMILES: OS(=O)(=O)O.OC(=O)[C@H](CCON=C(N)N)N
InChI: InChI=1S/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)/t3-;/m0./s1
InChIKey: MVIPJKVMOKFIEV-DFWYDOINSA-N
DeepSMILES: OS=O)=O)O.OC=O)[C@H]CCON=CN)N))))))N
Functional groups: O=S(=O)(O)O; CC(=O)O; CON=C(N)N; CN
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Amino acids, peptides, and analogues
NP Classifier Biosynthetic pathway: Amino acids and Peptides
NP Classifier Superclass: Small peptides
NP Classifier Class: Aminoacids
Synonymous chemical names:
canavanine sulphate
External chemical identifiers:
CID:CID_11957500; ChEMBL:CHEMBL1551643; ChEBI:CHEBI:78901; FDASRS:PN00Q697SG; SureChEMBL:SCHEMBL344182; MolPort-047-151-586
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
L-Canavanine sulfate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 274.26
Log P RDKit -2.66
Topological polar surface area (Å2) RDKit 211.55
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
L-Canavanine sulfate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.1
L-Canavanine sulfate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -12.34
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 4
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes