MEPARFYNOL


ID: CHEMBL501613
Name: MEPARFYNOL
Max Phase:
Approved Learn more
Molecular Formula: C6H10O
Molecular Weight: 98.14
Molecule Type: Small molecule
Synonyms and Trade Names:
ATEMORIN MEPARFYNOL METHYLPARAFYNOL METHYLPENTYNOL METILPENTINOL
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative forms of compound CHEMBL501613
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Parent:

MEPARFYNOL
Bioactivity Summary
Activity Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Hepatoto... Potency
Total
22
Activity
Hepatotoxicity (acute)
Hepatotoxicity (moderate)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (association with vascular disease)
Hepatotoxicity (benign tumour)
Hepatotoxicity (choleostasis)
Hepatotoxicity (chronic liver disease)
Hepatotoxicity (cirrhosis)
Hepatotoxicity (comment)
Hepatotoxicity (cytolytic)
Hepatotoxicity (granulomatous hepatitis)
Hepatotoxicity (malignant tumour)
Hepatotoxicity (mechanism)
Hepatotoxicity (severe hepatitis)
Hepatotoxicity (steatosis)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (time to onset)
Potency
Assay Summary
T - Toxi... B - Binding F - Func...
Total
22
T - Toxicity
B - Binding
F - Functional
Target Summary
Enzyme N/A
Total
5
Enzyme
N/A
Histogram Settings


0.17 0.33 0.5 0.67 0.83 1 2004 2005 2006 2007 2008 Year→
Total
2
Journal:
Gastroenterol Clin Biol
J Med Chem

The table below displays ChEMBL targets which are predicted to interact with MEPARFYNOL (CHEMBL501613). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not MEPARFYNOL (CHEMBL501613) 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

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveinactive6
CHEMBL2725Beta-lactamaseemptyinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
Molecular Weight:
98.14
Molecular Weight (Monoisotopic):
98.0732
AlogP:
0.78
#Rotatable Bonds:
1
Polar Surface Area:
20.23
Molecular Species:
NEUTRAL
HBA:
1
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
1
HBD (Lipinski):
1
#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:
0.48
Np Likeness Score:
0.36
Alert SetPriorityAlerts
Dundee4
Alert ID: 80917894 Alert Name: triple bond
1
1 out of 1
UniChem Connectivity Layer Cross References for CHEMBL501613

Columns Legend:

  • S: stereochemical difference.
  • I: isotopic difference.
  • P: protonation differences identified.


ChEMBL
DrugBank
ChEBI (Chemical Entities of Biological Interest).
ZINC
MatchIdentical ComponentSIP
CHEMBL501613
DB13733
134752
ZINC000001238583
ZINC000001238584
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