In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
July 23rd, 2004 | 13 | Yes |
Popular Name: (S)-(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone (S)-(-)-1-Methyl-5-(3-pyridyl)-2…
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CAS Numbers: 110952-70-0 , 486-56-6
(-)-Cotinine;(S)-(-)-Cotinine;(S)-Cotinine;Cotinina;Cotininum;S-(-)-Cotinine
(5S)-1-Methyl-5-pyridin-3-ylpyrrolidin-2-one
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) | 0.41 | 4.17 | -10.68 | 0 | 3 | 0 | 33 | 176.219 | 1 | ↓ |
Lo Low (pH 4.5-6) | 0.41 | 4.68 | -43.97 | 1 | 3 | 1 | 34 | 177.227 | 1 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
Boiling_Point | 145-147?/3mm | Alfa-Aesar |
Boiling_Point | 145-147°/3mm | Alfa-Aesar |
Melting_Point | 34-39? | Alfa-Aesar |
Melting_Point | 34-39° | Alfa-Aesar |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
ACH10-2-E | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic | Eukaryotes | 620 | 0.67 | Binding ≤ 10μM |
ACHA3-4-E | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic | Eukaryotes | 620 | 0.67 | Binding ≤ 10μM |
ACHA4-1-E | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic | Eukaryotes | 620 | 0.67 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
ACH10_RAT | Q9JLB5 | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat | 620 | 0.67 | Binding ≤ 1μM |
ACHA3_RAT | P04757 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat | 620 | 0.67 | Binding ≤ 1μM |
ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 620 | 0.67 | Binding ≤ 1μM |
ACH10_RAT | Q9JLB5 | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat | 620 | 0.67 | Binding ≤ 10μM |
ACHA3_RAT | P04757 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat | 620 | 0.67 | Binding ≤ 10μM |
ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 620 | 0.67 | Binding ≤ 10μM |