Isometheptene mucateProduct ingredient for Isometheptene

Name
Isometheptene mucate
Drug Entry
Isometheptene

Isometheptene is a sympathomimetic drug which causes vasoconstriction. It is used for treating migraines and tension headaches.

Accession Number
DBSALT001313
Structure
Thumb
Synonyms
Not Available
UNII
8O120FDS6P
CAS Number
7492-31-1
Weight
Average: 492.654
Monoisotopic: 492.341066514
Chemical Formula
C24H48N2O8
InChI Key
WSXKZIDINJKWPM-IBGZLQDMSA-N
InChI
InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4-
IUPAC Name
(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid; bis(methyl(6-methylhept-5-en-2-yl)amine)
SMILES
CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O
External Links
ChemSpider
13081031
ChEMBL
CHEMBL2355839
Wikipedia
Isometheptene
Predicted Properties
PropertyValueSource
Water Solubility63.1 mg/mLALOGPS
logP-1.8ALOGPS
logP-3.1ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)2.83ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area155.52 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity38.14 m3·mol-1ChemAxon
Polarizability17.07 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon