NAV

2,3-Difluorobenzyl Alcohol

Identification

Generic Name
2,3-Difluorobenzyl Alcohol
DrugBank Accession Number
DB04312
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 144.1187
Monoisotopic: 144.038671224
Chemical Formula
C7H6F2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1CNot AvailableHumans
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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzyl alcohols
Direct Parent
Benzyl alcohols
Alternative Parents
Fluorobenzenes / Aryl fluorides / Primary alcohols / Organofluorides / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Alcohol / Aromatic alcohol / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzyl alcohol / Fluorobenzene / Halobenzene / Hydrocarbon derivative / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organofluorine compound, benzyl alcohols (CHEBI:41883)
Affected organisms
Not Available

Chemical Identifiers

UNII
I14VR7T96O
CAS number
Not Available
InChI Key
JSFGDUIJQWWBGY-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
IUPAC Name
(2,3-difluorophenyl)methanol
SMILES
OCC1=CC=CC(F)=C1F

References

General References
Not Available
PubChem Compound
447153
PubChem Substance
46507720
ChemSpider
394331
ChEBI
41883
ChEMBL
CHEMBL1232182
ZINC
ZINC000000409277
PDBe Ligand
DFB
PDB Entries
1mg0 / 1qv7

Clinical Trials

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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 Solubility2.39 mg/mLALOGPS
logP1.26ALOGPS
logP1.49Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.39Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity33.31 m3·mol-1Chemaxon
Polarizability12.1 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9908
Blood Brain Barrier+0.992
Caco-2 permeable+0.8203
P-glycoprotein substrateNon-substrate0.8321
P-glycoprotein inhibitor INon-inhibitor0.9303
P-glycoprotein inhibitor IINon-inhibitor0.9657
Renal organic cation transporterNon-inhibitor0.839
CYP450 2C9 substrateNon-substrate0.8269
CYP450 2D6 substrateNon-substrate0.8726
CYP450 3A4 substrateNon-substrate0.7984
CYP450 1A2 substrateInhibitor0.7943
CYP450 2C9 inhibitorNon-inhibitor0.5992
CYP450 2D6 inhibitorNon-inhibitor0.927
CYP450 2C19 inhibitorInhibitor0.556
CYP450 3A4 inhibitorNon-inhibitor0.8558
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7103
Ames testNon AMES toxic0.9634
CarcinogenicityNon-carcinogens0.5845
BiodegradationNot ready biodegradable0.8502
Rat acute toxicity2.3114 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9183
hERG inhibition (predictor II)Non-inhibitor0.8918
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-MSsplash10-004l-2900000000-ad28d6d11b6e9a96e353
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0900000000-12964dfa2f7c1e383c41
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-c6e350324941bd79563e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0900000000-7d81856d862aa60c6384
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-4900000000-9cb01397470f82db3be6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3900000000-fe47546c86ba4afaaa8f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9100000000-1728b9bdbcb6ae05b8f1
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]-125.36523
predicted
DeepCCS 1.0 (2019)
[M+H]+128.86252
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.75041
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alcohol dehydrogenase 1C
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1C
Uniprot ID
P00326
Uniprot Name
Alcohol dehydrogenase 1C
Molecular Weight
39867.27 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

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