UCSF

ZINC03860869

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 29 No

Popular Name: Dehydrocholic acid Dehydrocholic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 145-41-5 , 81-23-2 , [145-41-5] , [81-23-2]

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) 2.78 11.27 -60.04 0 5 -1 91 401.523 4 ↓
Lo Low (pH 4.5-6) 2.78 9.29 -19.33 1 5 0 89 402.531 4 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 4.867 Bitter DB
MP 237 TCI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : 30830 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: 30830 NIH Clinical Collection via PubChem
Patent Database Links WO2007096906 ChEBI

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