UCSF

ZINC03588816

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 10 Yes

Popular Name: benzo[d]isoxazol-3-ol benzo[d]isoxazol-3-ol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 21725-69-9 , N/A , [21725-69-9]

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) 1.63 0.28 -49.78 0 3 -1 49 134.114 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 114 - 116 Enamine Building Blocks
MP 114...116 Enamine Building Blocks
Mp [°C] 137 - 140 Acros Organics
Melting_Point 137-140? Alfa-Aesar
Melting_Point 137-140° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P340: IF INHALED: Remove to fresh air and keep at rest in a position comfortable for breathing; P305 + P351 Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 1880 0.80 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXDA_PIG P00371 D-amino-acid Oxidase, Pig 1880 0.80 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glyoxylate metabolism

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

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