UCSF

ZINC38192546

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2010 7 Yes

Popular Name: 2-Methylpyridine 2-Methylpyridine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 109-05-7 , 109-06-8 , 14401-91-3 , 181630-15-9 , 3999-38-0 , 99662-46-1 , [3999-38-0]

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
Lo Low (pH 4.5-6) 0.75 3.78 -27.62 1 1 1 14 94.137 0 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.266 Bitter DB
Mp [°C] 70 Acros Organics
Melting_Point 70? Alfa-Aesar
Melting_Point 70° Alfa-Aesar
BP 128 TCI
BP [°C] 128 - 129 Acros Organics
Boiling_Point 128-129? Alfa-Aesar
Boiling_Point 128-129° Alfa-Aesar
Melting_Point 249-254? Alfa-Aesar
MP 48 TCI
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0308867A2; EP0308867B1; EP0416410A1; EP0416410B1; EP0731144A3; EP0731144B1; US4960880; US5143910; US5510483; US5514783; US5554736; US5602237; US5637678; US5696242; US5964899; US6043349; WO1998010021A1 IBM Patent Data
Patent Database Links EP0789020; EP0924206; EP1273583; EP1288213; EP1380564; EP1686116; EP1859801; EP1992667; US2002193594; US2004014940; US2005106689; US2006246557; US2007219141; US2007224253; US2007249654; WO2005058861; WO2005087779; WO2005113528; WO2006062978; WO2006063821 ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H332: Harmful if inhaled; H335: May cause respiratory irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin; H226: Flammable liquid and vapor Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mis Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37: Irritating to eyes and respiratory system. 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.; S36: Wear suitable protective clothing. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-4-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 50 1.46 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 50 1.46 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 50 1.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 50 1.46 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 50 1.46 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 50 1.46 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 50 1.46 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 50 1.46 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 50 1.46 Binding ≤ 10μM

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

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