Synonyms(2): 1-Methyl-Pyridinium | N-Methylpyridinium Synonyms from Alternative Forms(2):
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
Associated Targets(Human)
Solute carrier family 22 member 2 261 Activities
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Solute carrier family 22 member 1 646 Activities
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Multidrug and toxin extrusion protein 1 147 Activities
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Multidrug and toxin extrusion protein 2 58 Activities
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Solute carrier organic anion transporter family member 2B1 580 Activities
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Solute carrier organic anion transporter family member 1B3 2517 Activities
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Solute carrier organic anion transporter family member 1B1 2672 Activities
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Associated Targets(non-human)
Dopamine transporter 6071 Activities
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Creatine transporter 104 Activities
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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
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Properties
Molecular Weight: 94.14
Molecular Weight (Monoisotopic): 94.0651
AlogP: 0.51
#Rotatable Bonds: 0
Polar Surface Area: 3.88
Molecular Species: NEUTRAL
HBA: 0
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 1
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
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]
