IMPPAT Phytochemical information: 
1-Methyl-4(1H)-quinolinimine

1-Methyl-4(1H)-quinolinimine
Summary

SMILES: Cn1ccc(=N)c2c1cccc2
InChI: InChI=1S/C10H10N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h2-7,11H,1H3/b11-9+
InChIKey: AZHUOPNKXMFIAA-PKNBQFBNSA-N
DeepSMILES: Cnccc=N)cc6cccc6
Scaffold Graph/Node/Bond level: N=c1cc[nH]c2ccccc12
Scaffold Graph/Node level: NC1CCNC2CCCCC12
Scaffold Graph level: CC1CCCC2CCCCC12
Functional groups: cn(C)c; c=N
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Quinolines and derivatives
ClassyFire Subclass: Hydroquinolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Anthranilic acid alkaloids
NP Classifier Class: Quinoline alkaloids
Synonymous chemical names:
echinopsidine, Echinopsidine
External chemical identifiers:
CID:CID_3083764; ChEMBL:CHEMBL3276569; ZINC:ZINC000135843727; SureChEMBL:SCHEMBL7797520
Chemical structure download


1-Methyl-4(1H)-quinolinimine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 158.2
Log P RDKit 1.66
Topological polar surface area (Å2) RDKit 28.78
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 2
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 9
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
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 2


1-Methyl-4(1H)-quinolinimine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
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 Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.6


1-Methyl-4(1H)-quinolinimine
ADME 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 -6.89
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No