NAV

Benzyl formate

Identification

Generic Name
Benzyl formate
DrugBank Accession Number
DB04569
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 136.1479
Monoisotopic: 136.0524295
Chemical Formula
C8H8O2
Synonyms
  • Phenylmethyl formate
External IDs
  • FEMA NO. 2145
  • NSC-8049
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThermolysinNot AvailableGeobacillus 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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Human Metabolome Database
HMDB0041485
KEGG Compound
C05613
PubChem Compound
7708
PubChem Substance
46506285
ChemSpider
7422
ChEBI
3057
ZINC
ZINC000001530244
PDBe Ligand
PHQ

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility2.2 mg/mLALOGPS
logP1.72ALOGPS
logP1.6Chemaxon
logS-1.8ALOGPS
pKa (Strongest Basic)-6.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity37.53 m3·mol-1Chemaxon
Polarizability13.97 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9929
Blood Brain Barrier+0.9827
Caco-2 permeable+0.8752
P-glycoprotein substrateNon-substrate0.8381
P-glycoprotein inhibitor INon-inhibitor0.9678
P-glycoprotein inhibitor IINon-inhibitor0.943
Renal organic cation transporterNon-inhibitor0.8256
CYP450 2C9 substrateNon-substrate0.8421
CYP450 2D6 substrateNon-substrate0.9441
CYP450 3A4 substrateNon-substrate0.8015
CYP450 1A2 substrateInhibitor0.6844
CYP450 2C9 inhibitorNon-inhibitor0.9304
CYP450 2D6 inhibitorNon-inhibitor0.9514
CYP450 2C19 inhibitorNon-inhibitor0.8535
CYP450 3A4 inhibitorNon-inhibitor0.9841
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7592
Ames testNon AMES toxic0.9788
CarcinogenicityNon-carcinogens0.5891
BiodegradationReady biodegradable0.9296
Rat acute toxicity1.9441 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9558
hERG inhibition (predictor II)Non-inhibitor0.9799
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9000000000-3deec770a41b1f8583fd
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9200000000-52dbf7a517edbbca660d
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9300000000-6a77c8d351ff84dc23ee
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-9c31d5c8737960692589
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-6900000000-9f12bcf990cf6b54f161
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a4078e2f6b16bc4c702b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9000000000-22d63ca4cdef155c50f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-9000000000-f9ed9c229f5d8c98c607
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-9500000000-1ef543c2766431f63b6f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.117747
predicted
DarkChem Lite v0.1.0
[M-H]-127.020347
predicted
DarkChem Lite v0.1.0
[M-H]-127.066247
predicted
DarkChem Lite v0.1.0
[M-H]-125.86862
predicted
DeepCCS 1.0 (2019)
[M+H]+128.206947
predicted
DarkChem Lite v0.1.0
[M+H]+128.141847
predicted
DarkChem Lite v0.1.0
[M+H]+128.273247
predicted
DarkChem Lite v0.1.0
[M+H]+128.84901
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.552047
predicted
DarkChem Lite v0.1.0
[M+Na]+127.659947
predicted
DarkChem Lite v0.1.0
[M+Na]+127.529247
predicted
DarkChem Lite v0.1.0
[M+Na]+137.80394
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Thermolysin
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52