Secondary metabolite: Methanamine,N-(1-methylbutylidene)



Methanamine,N-(1-methylbutylidene)
Summary
Molecular formula: C6H13N
SMILES: CCC/C(=N/C)/C
InChI: InChI=1S/C6H13N/c1-4-5-6(2)7-3/h4-5H2,1-3H3/b7-6+
InChIKey: UEPIYUCDDIRSGY-VOTSOKGWSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic nitrogen compounds
Class: Organonitrogen compounds
Sub class: Imines
Synonymous chemical names:
methanamine,n-(1-methylbutylidene)
Chemical structure download



Methanamine,N-(1-methylbutylidene)
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 99.18
Log P RDKit 1.88
Topological polar surface area (Å2) RDKit 12.36
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 5
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.83
Shape complexity RDKit 0.83
Number of rotatable bonds SwissADME 2
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



Methanamine,N-(1-methylbutylidene)
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’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.47



Methanamine,N-(1-methylbutylidene)
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.23
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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




Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo