Omeprazole

The Omeprazole, with the CAS registry number 73590-58-6, is also known as 2-(((3,5-Dimethyl-4-methoxy-2-pyridyl)methyl)sulfinyl)-5-methoxy-1H-benzimidazole. It belongs to the product categories of Drug bulk; Active Pharmaceutical Ingredients; Omeprazole; Intermediates & Fine Chemicals; Pharmaceuticals; API's; ATPase. Its EINECS number is 200-636-0. This chemical's molecular formula is C₁₇H₁₉N₃O₃S and molecular weight is 345.42. What's more, its systematic name is 6-Methoxy-2-{[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl}-1H-benzimidazole. Its classification codes are: (1)Anti-ulcer agents; (2)Depressant [gastric acid secretory]; (3)Drug / Therapeutic Agent; (4)Enzyme inhibitors; (5)Gastrointestinal Agents; (6)Human Data; (7)Mutation data; (8)Reproductive Effect. This chemical is a proton pump inhibitor used in the treatment of dyspepsia, peptic ulcer disease (PUD), gastroesophageal reflux disease (GORD/GERD), laryngopharyngeal reflux (LPR) and Zollinger–Ellison syndrome. Omeprazole is one of the most widely prescribed drugs internationally and is available over the counter in some countries. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.

Physical properties of Omeprazole are: (1)ACD/LogP: 2.452; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 37.10; (6)ACD/BCF (pH 7.4): 41.57; (7)ACD/KOC (pH 5.5): 443.46; (8)ACD/KOC (pH 7.4): 496.87; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 96.31 Å²; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 94.021 cm³; (15)Molar Volume: 251.869 cm³; (16)Polarizability: 37.273×10^-24cm³; (17)Surface Tension: 75.2 dyne/cm; (18)Density: 1.371 g/cm³; (19)Flash Point: 316.663 °C; (20)Enthalpy of Vaporization: 89.315 kJ/mol; (21)Boiling Point: 599.991 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

Mechanism of action of Omeprazole: it is a proton pump inhibitor that suppresses gastric acid secretion by specific inhibition of the H+/K+-ATPase in the gastric parietal cell. By acting specifically on the proton pump, omeprazole blocks the final step in acid production, thus reducing gastric acidity.

Pharmacokinetics of Omeprazole: The absorption of omeprazole takes place in the small intestine and is usually completed within 3–6 hours. The systemic bioavailability of omeprazole after repeated dose is about 60%. Omeprazole bioavailability is significantly impaired by the presence of food and, therefore, patients should be advised to take omeprazole with a glass of water on an empty stomach (i.e., fast for at least 60 minutes before taking omeprazole). Additionally, most sources recommend that after taking omeprazole at least 30 minutes should be allowed to elapse before eating (at least 60 minutes for immediate-release omeprazole plus sodium bicarbonate products, such as Zegerid), though some sources say that with delayed-release forms of omeprazole it is not necessary to wait before eating after taking the medication. Plasma protein binding is about 95%. Omeprazole is completely metabolized by the cytochrome P450 system, mainly in the liver. Identified metabolites are the sulfone, the sulfide and hydroxy-omeprazole, which exert no significant effect on acid secretion. About 80% of an orally given dose is excreted as metabolites in the urine and the remainder is found in the feces, primarily originating from bile secretion.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(c2nc1ccc(OC)cc1n2)Cc3ncc(c(OC)c3C)C
(2)Std. InChI: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
(3)Std. InChIKey: SUBDBMMJDZJVOS-UHFFFAOYSA-N

The toxicity data is as follows: