Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2074871

PHENETHYL ISOCYANATE
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C=NCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2074871
Name PHENETHYL ISOCYANATE
Phase Preclinical
Structure Type MOL
InChI Key HACRKYQRZABURO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

147.2
MW (Da)
1.56
ALogP
2
HBA
0
HBD
29.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H9NO
MW 147.18
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.01

Literature References

PubMed DOI Target Context # Activities
23371965 10.1124/dmd.112.050609 Cytochrome P450 2E1 3
25743213 10.1016/j.ejmech.2015.02.012 Macrophage migration inhibitory factor 2
15176077 10.1002/jps.20101 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine