Metabolite Hydroxylated N-acetyl desmethyl frovatriptan

Name
Hydroxylated N-acetyl desmethyl frovatriptan
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 289.3297
Monoisotopic: 289.142641489
Chemical Formula
C15H19N3O3
InChI Key
CDCOGHQILPZANE-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)
IUPAC Name
3-acetamido-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide
SMILES
CC(=O)NC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O
Reactions
External Links
Human Metabolome Database
HMDB0061151
ChemSpider
35031857
Predicted Properties
PropertyValueSource
Water Solubility0.571 mg/mLALOGPS
logP0.9ALOGPS
logP-0.36ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)3.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area104.45 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.6 m3·mol-1ChemAxon
Polarizability31.19 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon