Metabolite R-138727

Name
R-138727
Description
Active metabolite of prasugrel
Structure
Thumb
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
External Links
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