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Compound Detail

CHEMBL2365996

9-O-DODECYL-BERBERINE
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CCCCCCCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2365996
Name 9-O-DODECYL-BERBERINE
Phase Preclinical
Structure Type MOL
InChI Key QUMABAVFRFZKGC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
2
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
7.39
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40NO4+
MW 490.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.91

Pharmacokinetic Data

Parameter Value Units Species
AUC 14.59 ng.hr.mL-1 Rattus norvegicus
Cmax 7561.24 nM Rattus norvegicus
T1/2 7.86 hr Rattus norvegicus
Tmax 3.5 hr Rattus norvegicus

Literature References

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

Data from ChEMBL 36 via Core Engine