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3-Iodo-Benzyl Alcohol

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Overview

Structure
DrugBank ID
DB03339
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
3-Iodo-Benzyl Alcohol
DrugBank Accession Number
DB03339
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 234.0344
Monoisotopic: 233.954158266
Chemical Formula
C7H7IO
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
Not Available
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
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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
Iodobenzenes / Aryl iodides / Primary alcohols / Organoiodides / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Alcohol / Aromatic alcohol / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Benzyl alcohol / Halobenzene / Hydrocarbon derivative / Iodobenzene / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
ASC64V76VR
CAS number
Not Available
InChI Key
QGCCNWSXJHGUNL-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
IUPAC Name
(3-iodophenyl)methanol
SMILES
OCC1=CC=CC(I)=C1

References

General References
Not Available
PubChem Compound
42300
PubChem Substance
46505183
ChemSpider
38572
ZINC
ZINC000000406922
PDBe Ligand
IOB
PDB Entries
1qk0

Clinical Trials

Clinical Trials
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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 Solubility0.329 mg/mLALOGPS
logP1.95ALOGPS
logP2.13Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.93Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity46.24 m3·mol-1Chemaxon
Polarizability17.33 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9558
Blood Brain Barrier+0.9807
Caco-2 permeable+0.8126
P-glycoprotein substrateNon-substrate0.8407
P-glycoprotein inhibitor INon-inhibitor0.9734
P-glycoprotein inhibitor IINon-inhibitor0.966
Renal organic cation transporterNon-inhibitor0.838
CYP450 2C9 substrateNon-substrate0.82
CYP450 2D6 substrateNon-substrate0.8928
CYP450 3A4 substrateNon-substrate0.8045
CYP450 1A2 substrateInhibitor0.7657
CYP450 2C9 inhibitorNon-inhibitor0.7416
CYP450 2D6 inhibitorNon-inhibitor0.9085
CYP450 2C19 inhibitorInhibitor0.5178
CYP450 3A4 inhibitorNon-inhibitor0.8806
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8174
Ames testNon AMES toxic0.9163
CarcinogenicityNon-carcinogens0.5909
BiodegradationNot ready biodegradable0.8082
Rat acute toxicity2.3931 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8887
hERG inhibition (predictor II)Non-inhibitor0.9379
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-MSsplash10-0le9-2490000000-da280f1a356eb880afb1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-29aa98896b4acc925b7d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0910000000-4ab5015e8eacfe4bb5c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-c30312b7b5bd8ab67f11
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-cfd2119debae3b85e33d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-1690000000-ebf856a15becff295f35
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0920000000-06ae005879526bd8c0f2
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]-134.26631
predicted
DeepCCS 1.0 (2019)
[M+H]+138.09364
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.72295
predicted
DeepCCS 1.0 (2019)

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