1-Methyl-pyridinium

ID: ALA302326

Chembl Id: CHEMBL302326

Cas Number: 694-56-4

PubChem CID: 13597

Max Phase: Preclinical

Molecular Formula: C6H8N+

Molecular Weight: 94.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1-Methyl-Pyridinium | N-Methylpyridinium | N-Methylpyridinium|1-Methylpyridinium|1-methylpyridin-1-ium|694-56-4|CHEMBL302326|CHEBI:15761|1-Methyl-Pyridinium|DTXSID70989212|PQBAWAQIRZIWIV-UHFFFAOYSA-N|BDBM50147102|NSC807082|AKOS030239191|NSC-807082|NS00004361|C02724|AF-960/00443054|Q6824050|InChI=1/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+

Synonyms from Alternative Forms(1): 1-Methylpyridinium Iodide

Canonical SMILES:  C[n+]1ccccc1

Standard InChI:  InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1

Standard InChI Key:  PQBAWAQIRZIWIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA302326

   N-Methylpyridinium

2. Alternative Forms:

   

   ALA302326

   1-Methylpyridin-1-ium iodide

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 94.14

Molecular Weight (Monoisotopic): 94.0651

AlogP: 0.51

#Rotatable Bonds: ┄

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -3.19

CX LogD: -3.19

Aromatic Rings: 1

Heavy Atoms: 7

QED Weighted: 0.41

Np Likeness Score: -0.06

References

1. Rollema H, Johnson EA, Booth RG, Caldera P, Lampen P, Youngster SK, Trevor AJ, Naiman N, Castagnoli N..  (1990)  In vivo intracerebral microdialysis studies in rats of MPP+ analogues and related charged species.,  33  (8): [PMID:2374149] [10.1021/jm00170a029]

2. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD..  (2004)  Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter.,  14  (12): [PMID:15149650] [10.1016/j.bmcl.2004.04.020]

3. International Transporter Consortium, Giacomini KM, Huang SM, Tweedie DJ, Benet LZ, Brouwer KL, Chu X, Dahlin A, Evers R, Fischer V, Hillgren KM, Hoffmaster KA, Ishikawa T, Keppler D, Kim RB, Lee CA, Niemi M, Polli JW, Sugiyama Y, Swaan PW, Ware JA, Wright SH, Yee SW, Zamek-Gliszczynski MJ, Zhang L..  (2010)  Membrane transporters in drug development.,  9  (3): [PMID:20190787] [10.1038/nrd3028]

4. Karlgren M, Vildhede A, Norinder U, Wisniewski JR, Kimoto E, Lai Y, Haglund U, Artursson P..  (2012)  Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions.,  55  (10): [PMID:22541068] [10.1021/jm300212s]

Source

Source(1):

• Scientific Literature