UCSF

ZINC01648277

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 8 Yes

CAS Number: 95-52-3

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) 2.50 5.2 -3.03 0 0 0 0 110.131 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 62 Acros Organics
MP 62° Oakwood Chemical
Melting_Point 87? Alfa-Aesar
Melting_Point 87° Alfa-Aesar
BP [°C] 113 - 114 Acros Organics
Boiling_Point 113-114? Alfa-Aesar
BP 113-114° Oakwood Chemical
BP 114 TCI
Purity 99% Fluorochem
Purity 99+% Fluorochem
Hazard F: Highly flammable Acros Organics
Hazard F: Highly flammable; XI: Irritant Acros Organics
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H225: Highly flammable liquid and vapor Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P240: Ground/Bond container and receiving equipment Acros Organics
R phrase R11: Highly flammable. Acros Organics
R phrase R11: Highly flammable.; R37: Irritating to respiratory system. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 10 1.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 9.54992586 1.40 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 4900 0.93 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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