UCSF

ZINC01689808

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 Yes

Popular Name: 1,2-DIMETHYLNAPHTHALENE 1,2-DIMETHYLNAPHTHALENE

Find On: PubMed — Wikipedia — Google

CAS Number: 573-98-8

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) 3.95 7.84 -3.9 0 0 0 0 156.228 0 ↓

Vendor Notes

Note Type Comments Provided By
BP 132 / 12 TCI
Boiling_Point 266-267? Alfa-Aesar
Boiling_Point 266-267° Alfa-Aesar
PUBCHEM_PATENT_ID US5830763 IBM Patent Data
Patent Database Links WO2006071354 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-2-E Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.61 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 5500 0.61 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)

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

No pre-computed analogs available. Try a structural similarity search.