CHEMBL1232411
ID: CHEMBL1232411
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C4H10O2
Molecular Weight: 90.12
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL1232411
Bioactivity Summary
No data available for compound CHEMBL1232411 (including alternative forms).
Assay Summary
No data available for compound CHEMBL1232411 (including alternative forms).
Target Summary
No target classification data available for compound CHEMBL1232411 (all may be non-protein targets)
No data available. (Documents related to CHEMBL1232411)
The table below displays ChEMBL targets which are predicted to interact with CHEMBL1232411. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1232411 is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
---|---|---|---|---|---|
CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
CHEMBL2725 | Beta-lactamase | inactive | inactive | both | 6 |
CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
90.12
Molecular Weight (Monoisotopic):
90.0681
AlogP:
0.28
#Rotatable Bonds:
3
Polar Surface Area:
18.46
Molecular Species:
NEUTRAL
HBA:
2
HBD:
0
#RO5 Violations:
0
HBA (Lipinski):
2
HBD (Lipinski):
0
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
--
CX LogP:
0.08
CX LogD:
0.08
Aromatic Rings:
0
Heavy Atoms:
6
QED Weighted:
0.46
Np Likeness Score:
-0.49
UniChem Connectivity Layer Cross References for
CHEMBL1232411
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