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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-055f-9261000000-4a446c6f8e122651e368
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-015a-0039000000-b494318e51ecfc2dfeb7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01qa-0069000000-d7f9b676a1f2a6afbf36
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0029000000-424a8b8a7e84b9e1621c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-0092000000-65b6e8071709e506e549
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-8892000000-c21962ae8a5752ff72ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0692000000-4dcdfdd416426259061b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.4006977
predicted
DarkChem Lite v0.1.0
[M-H]-174.56197
predicted
DeepCCS 1.0 (2019)
[M+H]+192.0174977
predicted
DarkChem Lite v0.1.0
[M+H]+176.91995
predicted
DeepCCS 1.0 (2019)
[M+Na]+191.9107977
predicted
DarkChem Lite v0.1.0
[M+Na]+183.99858
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014258
ChemSpider
35032785
Predicted Properties
PropertyValueSource
Water Solubility0.0639 mg/mLALOGPS
logP2.96ALOGPS
logP0.061Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.81Chemaxon
pKa (Strongest Basic)6.55Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.61 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity93.38 m3·mol-1Chemaxon
Polarizability35.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon