UCSF

ZINC00000221

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 18 Yes

Popular Name: Dihydroxypropyltheobromine Dihydroxypropyltheobromine

Find On: PubMed — Wikipedia — Google

CAS Number: 13460-96-3

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) -1.21 1.04 -15 2 8 0 102 254.246 3 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Cardiant IBScreen Bioactives
PUBCHEM_PATENT_ID US6133274 IBM Patent Data

Activity (Go SEA)

Rings

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