7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline

Identification

Generic Name
7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline
DrugBank Accession Number
DB03824
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 259.0869
Monoisotopic: 258.985792745
Chemical Formula
C9H10IN
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhenylethanolamine N-methyltransferaseNot 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
Medicalerrors
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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 tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrahydroisoquinolines
Sub Class
Not Available
Direct Parent
Tetrahydroisoquinolines
Alternative Parents
Aralkylamines / Benzenoids / Aryl iodides / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organoiodides / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound / Organohalogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FFCFXJXBXUOFIU-UHFFFAOYSA-N
InChI
InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
IUPAC Name
7-iodo-1,2,3,4-tetrahydroisoquinoline
SMILES
IC1=CC2=C(CCNC2)C=C1

References

General References
Not Available
PubChem Compound
5288606
PubChem Substance
46506111
ChemSpider
4450734
BindingDB
14060
ChEMBL
CHEMBL26828
ZINC
ZINC000012503940
PDBe Ligand
IDI
PDB Entries
1n7j

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 Solubility0.0981 mg/mLALOGPS
logP1.84ALOGPS
logP2.5ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)9.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.98 m3·mol-1ChemAxon
Polarizability21.12 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9674
Blood Brain Barrier+0.9764
Caco-2 permeable+0.6045
P-glycoprotein substrateSubstrate0.728
P-glycoprotein inhibitor INon-inhibitor0.6852
P-glycoprotein inhibitor IINon-inhibitor0.89
Renal organic cation transporterInhibitor0.6764
CYP450 2C9 substrateNon-substrate0.865
CYP450 2D6 substrateNon-substrate0.6045
CYP450 3A4 substrateNon-substrate0.6908
CYP450 1A2 substrateInhibitor0.7864
CYP450 2C9 inhibitorNon-inhibitor0.8562
CYP450 2D6 inhibitorInhibitor0.7536
CYP450 2C19 inhibitorNon-inhibitor0.8312
CYP450 3A4 inhibitorNon-inhibitor0.8641
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6298
Ames testNon AMES toxic0.8026
CarcinogenicityNon-carcinogens0.9398
BiodegradationNot ready biodegradable0.9869
Rat acute toxicity3.0046 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5729
hERG inhibition (predictor II)Inhibitor0.7242
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phenylethanolamine n-methyltransferase activity
Specific Function
Converts noradrenaline to adrenaline.
Gene Name
PNMT
Uniprot ID
P11086
Uniprot Name
Phenylethanolamine N-methyltransferase
Molecular Weight
30854.745 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52