UCSF

ZINC03814422

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 22 No

CAS Numbers: 1039-17-4 , 58-18-4

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.69 7.55 -6.8 1 2 0 37 302.458 0

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.39e-02 g/l DrugBank-approved
MP 167 TCI
Patent Database Links EP1862167; EP1938798; EP1990049; US2005130980; US2006014755; US2006030555; US2006040958; US2006041131; US2006069103; US2006094706; US2006106023; US2006122389; US2006128725; US2006173016; US2006173017; US2006178371; US2006281778; US2007219221; US2007225270 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP04150m; NCC_CONTROLLED_SUBSTANCE : DEA SCHEDULE 3 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP04150m NIH Clinical Collection via PubChem

Activity (Go SEA)

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

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