IMPPAT Phytochemical information: 
2,2,4-Trimethyl-1,2-dihydroquinoline
2,2,4-Trimethyl-1,2-dihydroquinoline
Summary

SMILES: CC1=CC(C)(C)Nc2c1cccc2
InChI: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3
InChIKey: ZNRLMGFXSPUZNR-UHFFFAOYSA-N
DeepSMILES: CC=CCC)C)Ncc6cccc6
Scaffold Graph/Node/Bond level: C1=Cc2ccccc2NC1
Scaffold Graph/Node level: C1CCC2NCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: cC(C)=CC; cNC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Quinolines and derivatives
ClassyFire Subclass: Quinolones and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Quinoline alkaloids
Synonymous chemical names:
1,2-dihydro-2,2,4-trimethylquinoline
External chemical identifiers:
CID:CID_8981; ChEMBL:CHEMBL294154; ZINC:ZINC000003874054; FDASRS:0553M374Q3; SureChEMBL:SCHEMBL44875; MolPort-000-873-486
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,2,4-Trimethyl-1,2-dihydroquinoline
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 173.26
Log P RDKit 3.29
Topological polar surface area (Å2) RDKit 12.03
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 13
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 8
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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
2,2,4-Trimethyl-1,2-dihydroquinoline
Drug-likeness
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 0
Ghose filter RDKit Passed
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 0.634429
2,2,4-Trimethyl-1,2-dihydroquinoline
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.39
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
2,2,4-Trimethyl-1,2-dihydroquinoline
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000280ENSG00000160868CYP3A41576ChEMBL
TAR_EXP_000676ENSG00000072506HSD17B103028ChEMBL