UCSF

ZINC03869601

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 12 No

Popular Name: Dihydrolipoic Acid Dihydrolipoic Acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 119365-69-4 , 462-20-4 , 7516-48-5

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) 2.01 -0.4 -45.96 0 2 -1 40 207.34 7 ↓
Hi High (pH 8-9.5) 2.01 -2.32 -173.64 0 2 -3 40 205.324 7 ↓
Hi High (pH 8-9.5) 2.01 -1.36 -96.03 0 2 -2 40 206.332 7 ↓
Hi High (pH 8-9.5) 2.01 -1.36 -95.21 0 2 -2 40 206.332 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.03e-01 g/l DrugBank-experimental
Patent Database Links EP1214933; EP1547590; EP1566182; EP1574521; EP1607097; EP1690534; EP1779858; US2005101669; US2006014823; US2006122100; US2007004633; US2007207222; US2007231284; US2007238641; US2008166781; WO2006048911; WO2007103555; WO2007103687; WO2007127273; WO20071289 ChEBI
UniProt Database Links PGES2_BOVIN; PGES2_DANRE; PGES2_HUMAN; PGES2_MACFA; PGES2_MOUSE; PRDA_CLOSD; PRDB_CLOSD; THTM_HUMAN; THTM_MOUSE; THTM_RAT; YDH1_XANAU; YDH2_XANAU ChEBI

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