UCSF

ZINC03830969

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 22 Yes

Popular Name: Isoxsuprine hydrochloride Isoxsuprine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 579-56-6 , 579-56-6, 395-28-8 [isoxs , 579-56-6, 395-28-8 [isoxsuprine] , 58379-21-8 , [395-28-8]

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) 2.77 3.83 -42.18 4 4 1 66 302.394 7 ↓
Hi High (pH 8-9.5) 2.77 2.74 -7.34 3 4 0 62 301.386 7 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.82 Bitter DB
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : I-3113; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: I-3113; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem
Therapy vasodilator SMDC MicroSource

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9150 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 9150 0.32 Functional ≤ 10μM

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