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:
Click on a chip to see all the compounds that belong to the
corresponding source.
Bioactivity Summary
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
Histogram Settings
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
Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
---|---|---|---|---|---|
CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
CHEMBL2725 | Beta-lactamase | empty | 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:
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
N -
NERVOUS SYSTEM
N05 -
PSYCHOLEPTICS
N05C -
HYPNOTICS AND SEDATIVES
N05CM -
Other hypnotics and sedatives
N05CM15 -
methylpentynol
N -
NERVOUS SYSTEM
N05 -
PSYCHOLEPTICS
N05C -
HYPNOTICS AND SEDATIVES
N05CX03 -
methylpentynol, combinations
UniChem Connectivity Layer Cross References for
CHEMBL501613
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
Match | Identical Component | S | I | P |
---|---|---|---|---|
CHEMBL501613 | ||||
DB13733 | ||||
134752 | ||||
ZINC000001238583 | ||||
ZINC000001238584 |