UCSF

ZINC01693360

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 9 Yes

Popular Name: 3-Methylanisole 3-Methylanisole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 100-84-5 , [100-84-5]

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) 2.42 4.46 -3.61 0 1 0 9 122.167 1 ↓

Vendor Notes

Note Type Comments Provided By
SOLUBILITY .; Stable. Flammable. Incompatible with strong oxidizing agents. Indofine
BP [°C] 175 - 176 Acros Organics
Boiling_Point 175-176? Alfa-Aesar
Boiling_Point 175-176° Alfa-Aesar
BP 177 TCI
H phrase H226: Flammable liquid and vapor Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking Acros Organics
R phrase R10: Flammable. 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 4900 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 218.776162 1.04 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 218.776162 1.04 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% )