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Compound Detail

CHEMBL296035

BUFURALOL
🧪 Phase II
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🧪 Phase II
CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296035
Name BUFURALOL
Phase Phase II
Structure Type MOL
InChI Key SSEBTPPFLLCUMN-UHFFFAOYSA-N

Known Names

Bufuralol
0
Targets
0
Activities
0
Assay Types
20
PK Parameters
20
Publications
1
Known Names

Molecular Properties

261.4
MW (Da)
3.42
ALogP
3
HBA
2
HBD
45.4
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product
USAN Stem -alol

Extended Properties

Molecular Formula C16H23NO2
MW 261.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.05

Pharmacokinetic Data

Parameter Value Units Species
CL 8.9 mL.min-1.kg-1 Homo sapiens
CL 8.9 mL.min-1.kg-1 Homo sapiens
CL 8.9 mL.min-1.kg-1 Homo sapiens
CL 8.9 mL.min-1.kg-1 Homo sapiens
CL 8.71 uL.min-1.(10^6cells)-1 Homo sapiens
CL 150.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 63.8 mL.min-1.kg-1 Homo sapiens
CL 51.3 uL.min-1.(10^6cells)-1 Homo sapiens
CL 88.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 8.8 mL.min-1.kg-1 Homo sapiens
CL 0.003 mL.min-1.g-1 Homo sapiens
CL 0.0323 mL.min-1.g-1 Homo sapiens
CL 0.031 mL.min-1.g-1 Homo sapiens
F 79.0 % Homo sapiens
Fu 0.19 - Homo sapiens
Fu 0.19 - Homo sapiens
Fu 0.24 - Not specified
Fu 0.97 - Homo sapiens
MRT 3.18 hr Homo sapiens
T1/2 2.3 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
20070106 10.1021/jm901371v Homo sapiens 8
22942316 10.1124/dmd.112.047373 Liver microsome 6
- 10.1016/S0960-894X(97)00046-2 ADMET 4
18426954 10.1124/dmd.108.020479 ADMET 4
22942316 10.1124/dmd.112.047373 Cytochrome P450 2D6 3
21998403 10.1124/dmd.111.042309 ADMET 3
- 10.6019/CHEMBL3301361 ADMET 3
21998403 10.1124/dmd.111.042309 No relevant target 2
10891117 10.1021/jm0000564 No relevant target 2
10891117 10.1021/jm0000564 ADMET 2
19445515 10.1021/jm900403j Homo sapiens 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
18426954 10.1124/dmd.108.020479 NON-PROTEIN TARGET 1
21998403 10.1124/dmd.111.042309 Hepatocyte 1
23033255 10.1124/dmd.112.048264 Cytochrome P450 2J2 1
22541068 10.1021/jm300212s Solute carrier organic anion transporter family member 1B3 1
22541068 10.1021/jm300212s Solute carrier organic anion transporter family member 2B1 1
2903243 10.1021/jm00119a004 Beta-2 adrenergic receptor 1
2903243 10.1021/jm00119a004 Beta-1 adrenergic receptor 1
2903243 10.1021/jm00119a004 Adrenergic receptor beta 1

Data from ChEMBL 36 via Core Engine