Desvenlafaxine fumarate monohydrateProduct ingredient for Desvenlafaxine

Name
Desvenlafaxine fumarate monohydrate
Drug Entry
Desvenlafaxine

Desvenlafaxine (O-desmethylvenlafaxine) the major active metabolite of venlafaxine, is an antidepressant from the serotonin norepinephrine reuptake inhibitor (SNRI) classLabel. Desvenlafaxine may be used to treat major depressive disorderLabel. It is formulated as an extended release tabletLabel. Desvenlafaxine was approved by the FDA in 20087.

Accession Number
DBSALT001893
Structure
Thumb
Synonyms
o-desmethylvenlafaxine fumarate monohydrate
UNII
R5JHD7L72A
CAS Number
313471-75-9
Weight
Average: 397.468
Monoisotopic: 397.210052342
Chemical Formula
C20H31NO7
InChI Key
YETWCSLOYUZBLK-JITBQSAISA-N
InChI
InChI=1S/C16H25NO2.C4H4O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;
IUPAC Name
(2E)-but-2-enedioic acid 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol hydrate
SMILES
O.OC(=O)\C=C\C(O)=O.CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
ChemSpider
32700893
ChEMBL
CHEMBL3989861
Predicted Properties
PropertyValueSource
Water Solubility1.4 mg/mLALOGPS
logP2.6ALOGPS
logP2.29ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)10.11ChemAxon
pKa (Strongest Basic)8.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.54 m3·mol-1ChemAxon
Polarizability30.29 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon