1-HEXANOL
ID: CHEMBL14085
Name: 1-HEXANOL
Max Phase:
Preclinical
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Molecular Formula: C6H14O
Molecular Weight: 102.18
Molecule Type: Small molecule
Synonyms and Trade Names:
Capric alcohol
Caproalcohol
Hexalcohol
Hexyl alcohol
Hydroxyhexane
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL14085
Compounds similar to CHEMBL14085
Compounds with at least 85% similarity.
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Bioactivity Summary
Total
65
Activity
LogP
Potency
GI
MIC
MID
EC50
GI50
ID50
ID95
LC50
Log MBC
Log PNalk
MEC
MES
MFC
log Ks
mortality
Assay Summary
Total
60
F - Functional
P - Physicochemical
A - ADME
B - Binding
Histogram Settings
|
Total
18
Journal:
J Med Chem
J Agric Food Chem
ACS Med Chem Lett
Bioorg Med Chem Lett
J Nat Prod
Bioorg Med Chem
Med Chem Res
The table below displays ChEMBL targets which are predicted to interact with 1-HEXANOL (CHEMBL14085). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not 1-HEXANOL (CHEMBL14085) 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:
102.18
Molecular Weight (Monoisotopic):
102.1045
AlogP:
1.56
#Rotatable Bonds:
4
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:
1.69
CX LogD:
1.69
Aromatic Rings:
0
Heavy Atoms:
7
QED Weighted:
0.53
Np Likeness Score:
1.07
UniChem Connectivity Layer Cross References for
CHEMBL14085
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL14085 | ||||
| HE2 | ||||
| 87393 | ||||
| ZINC000001699882 | ||||
| 508425 |
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