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Compound Detail

CHEMBL1119

N-DESMETHYLVENLAFAXINE
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CNCC(c1ccc(OC)cc1)C1(O)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1119
Name N-DESMETHYLVENLAFAXINE
Phase Preclinical
Structure Type MOL
InChI Key MKAFOJAJJMUXLW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
2.69
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H25NO2
MW 263.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.64

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.16 - Mus musculus
Fu 0.8 - Mus musculus
Fu 0.08 - Rattus norvegicus
Fu 0.32 - Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
22112383 10.1124/dmd.111.043083 ADMET 8
22112383 10.1124/dmd.111.043083 Plasma 6
22112383 10.1124/dmd.111.043083 Brain 4
22112383 10.1124/dmd.111.043083 Molecular identity unknown 2
12649369 10.1124/jpet.102.046532 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine