UCSF

ZINC15449131

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2008 18 No

Popular Name: THIAMINE THIAMINE

Find On: PubMed — Wikipedia — Google

CAS Number: 67-03-8

Other Names:

BETALIN-S

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) -2.97 2.83 -32.36 3 5 1 76 265.362 4 ↓
Lo Low (pH 4.5-6) -2.97 -0.47 -86.98 4 5 2 77 266.37 4 ↓

Vendor Notes

Note Type Comments Provided By
Therapy vitamin B1, enzyme cofactor SMDC Pharmakon

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

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