PENTANE
ID: CHEMBL16102
Name: PENTANE
Max Phase:
Preclinical
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Molecular Formula: C5H12
Molecular Weight: 72.15
Molecule Type: Small molecule
Synonyms and Trade Names:
N-Pentane
Pentane
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL16102
Bioactivity Summary
Total
22
Potency
LogP
-Log Sw
Log BB
Log C
Log P16
Log PNalk
Log Palk
Log Pcyc
Log S
log(1/CON)
log1/Ki
logK(blood)
logK(lung)
logP(lung)
Assay Summary
Total
22
A - ADME
F - Functional
P - Physicochemical
B - Binding
Target Summary
Total
10
N/A
Membrane receptor
Other nuclear protein
Structural protein
Transcription factor
Unclassified protein
Histogram Settings
|
Total
10
Journal:
J Med Chem
Eur J Med Chem
Bioorg Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with PENTANE (CHEMBL16102). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not PENTANE (CHEMBL16102) 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:
72.15
Molecular Weight (Monoisotopic):
72.0939
AlogP:
2.20
#Rotatable Bonds:
2
Polar Surface Area:
0.00
Molecular Species:
--
HBA:
0
HBD:
0
#RO5 Violations:
0
HBA (Lipinski):
0
HBD (Lipinski):
0
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
--
CX LogP:
2.69
CX LogD:
2.69
Aromatic Rings:
0
Heavy Atoms:
5
QED Weighted:
0.47
Np Likeness Score:
0.10
UniChem Connectivity Layer Cross References for
CHEMBL16102
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL16102 | ||||
| LNK | ||||
| 37830 | ||||
| ZINC000001698513 | ||||
| 483588 |
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