UCSF

ZINC00120234

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: Paraxanthine Paraxanthine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1173018-79-5 , 611-59-6

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) 0.00 3.18 -11.02 1 6 0 73 180.167 0 ↓

Vendor Notes

Note Type Comments Provided By
therap adenosine receptor agonist, CNS stimulant MicroSource Spectrum
Therapy Adenosine receptor ligand; major metabolite of caffeine SMDC MicroSource
UniProt Database Links CCS1_COFAR; DXMT1_COFAR; DXMT1_COFCA; MXMT1_COFAR; MXMT2_COFAR; NDMA_PSEPU; NDMB_PSEPU; TCS1_CAMSI; TCS2_CAMSI ChEBI
Patent Database Links EP1283056; EP1510222; US2005148067 ChEBI
Reactome Database Links REACT_1165; REACT_6944 ChEBI

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Acetylation
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2

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

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