UCSF

ZINC11535689

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2008 12 Yes

Popular Name: 2,6-DIMETHYLQUINOLINE 2,6-DIMETHYLQUINOLINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 877-43-0 , [877-43-0]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 0.79 -6.59 0 1 0 13 157.216 0 ↓
Lo Low (pH 4.5-6) 2.42 0.84 -26.12 1 1 1 14 158.224 0 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 266-267? Alfa-Aesar
BP 266-267° Matrix Scientific
BP 267 TCI
MP 55-58° Matrix Scientific
Melting_Point 56-58? Alfa-Aesar
Melting_Point 56-58° Alfa-Aesar
MP 58 TCI
Purity 99% Matrix Scientific
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID US4668275 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.64 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 3300 0.64 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
Methylation
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )