Metabolite R-138727
- Name
- R-138727
- Description
- Active metabolite of prasugrel
- Structure
- Synonyms
- Not Available
- UNII
- FLN02B3F1J
- CAS number
- Not Available
- Weight
- Average: 349.42
Monoisotopic: 349.114792406 - Chemical Formula
- C18H20FNO3S
- InChI Key
- HLJDDPUMYDOUGR-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,11,17,24H,5-10H2,(H,21,22)
- IUPAC Name
- 2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid
- SMILES
- OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.4006977 predictedDarkChem Lite v0.1.0 [M-H]- 174.56197 predictedDeepCCS 1.0 (2019) [M+H]+ 192.0174977 predictedDarkChem Lite v0.1.0 [M+H]+ 176.91995 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.9107977 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.99858 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014258
- ChemSpider
- 35032785
- Predicted Properties
Property Value Source Water Solubility 0.0639 mg/mL ALOGPS logP 2.96 ALOGPS logP 0.061 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.81 Chemaxon pKa (Strongest Basic) 6.55 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.61 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 93.38 m3·mol-1 Chemaxon Polarizability 35.42 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon