UCSF

ZINC03943279

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 46 No

Popular Name: Pradaxa Pradaxa

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1019206-66-6 , 211915-06-9 , 593282-20-3 , 872728-81-9 , [211915-06-9]

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) 4.42 12.74 -22.84 3 12 0 154 627.746 17 ↓
Ref Reference (pH 7) 4.42 13.69 -24.6 3 12 0 154 627.746 17 ↓
Ref Reference (pH 7) 4.55 15.13 -20.39 3 12 0 152 627.746 18 ↓
Lo Low (pH 4.5-6) 4.42 14.12 -55.93 4 12 1 155 628.754 17 ↓
Lo Low (pH 4.5-6) 4.55 15.55 -49.3 4 12 1 153 628.754 18 ↓
Lo Low (pH 4.5-6) 4.42 13.16 -48.3 4 12 1 155 628.754 17 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.66e-03 g/l DrugBank-approved
Indications anticoagulant KeyOrganics Bioactives
PUBCHEM_PATENT_ID US6087380 IBM Patent Data

Activity (Go SEA)

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

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