Benzyl formate
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Identification
- Generic Name
- Benzyl formate
- DrugBank Accession Number
- DB04569
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 136.1479
Monoisotopic: 136.0524295 - Chemical Formula
- C8H8O2
- Synonyms
- Phenylmethyl formate
- External IDs
- FEMA NO. 2145
- NSC-8049
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThermolysin Not Available Geobacillus stearothermophilus - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzyloxycarbonyls
- Direct Parent
- Benzyloxycarbonyls
- Alternative Parents
- Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Benzyloxycarbonyl / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- carboxylic ester (CHEBI:3057) / a carboxylic ester (CPD-103)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 79GJF97O0Y
- CAS number
- 104-57-4
- InChI Key
- UYWQUFXKFGHYNT-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
- IUPAC Name
- benzyl formate
- SMILES
- O=COCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0041485
- KEGG Compound
- C05613
- PubChem Compound
- 7708
- PubChem Substance
- 46506285
- ChemSpider
- 7422
- ChEBI
- 3057
- ZINC
- ZINC000001530244
- PDBe Ligand
- PHQ
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.2 mg/mL ALOGPS logP 1.72 ALOGPS logP 1.6 Chemaxon logS -1.8 ALOGPS pKa (Strongest Basic) -6.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 37.53 m3·mol-1 Chemaxon Polarizability 13.97 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9929 Blood Brain Barrier + 0.9827 Caco-2 permeable + 0.8752 P-glycoprotein substrate Non-substrate 0.8381 P-glycoprotein inhibitor I Non-inhibitor 0.9678 P-glycoprotein inhibitor II Non-inhibitor 0.943 Renal organic cation transporter Non-inhibitor 0.8256 CYP450 2C9 substrate Non-substrate 0.8421 CYP450 2D6 substrate Non-substrate 0.9441 CYP450 3A4 substrate Non-substrate 0.8015 CYP450 1A2 substrate Inhibitor 0.6844 CYP450 2C9 inhibitor Non-inhibitor 0.9304 CYP450 2D6 inhibitor Non-inhibitor 0.9514 CYP450 2C19 inhibitor Non-inhibitor 0.8535 CYP450 3A4 inhibitor Non-inhibitor 0.9841 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7592 Ames test Non AMES toxic 0.9788 Carcinogenicity Non-carcinogens 0.5891 Biodegradation Ready biodegradable 0.9296 Rat acute toxicity 1.9441 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9558 hERG inhibition (predictor II) Non-inhibitor 0.9799
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.117747 predictedDarkChem Lite v0.1.0 [M-H]- 127.020347 predictedDarkChem Lite v0.1.0 [M-H]- 127.066247 predictedDarkChem Lite v0.1.0 [M-H]- 125.86862 predictedDeepCCS 1.0 (2019) [M+H]+ 128.206947 predictedDarkChem Lite v0.1.0 [M+H]+ 128.141847 predictedDarkChem Lite v0.1.0 [M+H]+ 128.273247 predictedDarkChem Lite v0.1.0 [M+H]+ 128.84901 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.552047 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.659947 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.529247 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.80394 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThermolysin
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Extracellular zinc metalloprotease.
- Gene Name
- nprS
- Uniprot ID
- P43133
- Uniprot Name
- Thermolysin
- Molecular Weight
- 60616.22 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52