NAV

2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene

Identification

Generic Name
2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene
DrugBank Accession Number
DB04448
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
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
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
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SVX5XQB2MB
CAS number
Not Available
InChI Key
NIJZBWHOHNWJBX-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
IUPAC Name
(2,4-difluorophenyl)methanol
SMILES
OCC1=CC=C(F)C=C1F

References

General References
Not Available
PubChem Compound
91867
PubChem Substance
46505681
ChemSpider
82950
ZINC
ZINC000000409278
PDBe Ligand
24B
PDB Entries
1qv6

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 Solubility2.54 mg/mLALOGPS
logP1.27ALOGPS
logP1.49Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.49Chemaxon
pKa (Strongest Basic)-3Chemaxon
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-MSsplash10-004i-3900000000-6c0ef03eba938ba08069
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0900000000-503ee44ed50f0fd2d913
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0900000000-b016c272bf86daf5f7d2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9200000000-c63808442d4363629eef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-59c8b129c0d5233be0e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-b8082a233309e765b6a3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-6900000000-8657cdf40b702bc8f5f7
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]-127.007126
predicted
DeepCCS 1.0 (2019)
[M+H]+130.43596
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.40605
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