UCSF

ZINC38140720

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 4th, 2010 9 No

Popular Name: medronic acid medronic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1984-15-2 , 63347-66-0

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) -2.21 -3.02 -228.45 1 6 -3 124 172.977 2 ↓
Hi High (pH 8-9.5) -2.21 -1.93 -368.21 0 6 -4 126 171.969 2 ↓
Mid Mid (pH 6-8) -2.21 -4.12 -114.07 2 6 -2 121 173.985 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 200 - 204 Acros Organics
Melting_Point 202-204? Alfa-Aesar
Melting_Point 202-204° Alfa-Aesar
Hazard C: Corrosive Acros Organics
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H318: Causes serious eye damage Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, Acros Organics
R phrase R34: Causes burns. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-2-O Escherichia Coli (cluster #2 Of 7), Other Other 510 0.98 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 350 1.00 Functional ≤ 10μM

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

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