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Compound Detail

CHEMBL2365815

9-O-OCTYL-BERBERINE
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CCCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2365815
Name 9-O-OCTYL-BERBERINE
Phase Preclinical
Structure Type MOL
InChI Key ZHBKNDVNMWMDRA-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
5.83
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32NO4+
MW 434.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 1.02

Pharmacokinetic Data

Parameter Value Units Species
AUC 17.33 ng.hr.mL-1 Rattus norvegicus
Cmax 10102.17 nM Rattus norvegicus
T1/2 7.85 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9678-1 Rattus norvegicus 4

Data from ChEMBL 36 via Core Engine