TERT-BUTYL FORMATE
ID: CHEMBL1236200
Name: TERT-BUTYL FORMATE
Max Phase:
Preclinical
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Molecular Formula: C5H10O2
Molecular Weight: 102.13
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL1236200
The table below displays ChEMBL targets which are predicted to interact with TERT-BUTYL FORMATE (CHEMBL1236200). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not TERT-BUTYL FORMATE (CHEMBL1236200) 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 | empty | both | 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 | empty | inactive | inactive | 6 |
Molecular Weight:
102.13
Molecular Weight (Monoisotopic):
102.0681
AlogP:
0.96
#Rotatable Bonds:
1
Polar Surface Area:
26.30
Molecular Species:
--
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:
0.93
CX LogD:
0.93
Aromatic Rings:
0
Heavy Atoms:
7
QED Weighted:
0.46
Np Likeness Score:
1.04
UniChem Connectivity Layer Cross References for
CHEMBL1236200
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