2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol

Identification

Generic Name
2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol
DrugBank Accession Number
DB04236
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 190.2417
Monoisotopic: 190.11061308
Chemical Formula
C11H14N2O
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
3-alkylindoles
Alternative Parents
Aralkylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / 1,2-aminoalcohols / Azacyclic compounds / Primary alcohols / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / 3-alkylindole / Alcohol / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UDQCRUSSQAXPJY-VIFPVBQESA-N
InChI
InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1
IUPAC Name
(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol
SMILES
[H][C@@](N)(CO)CC1=CNC2=CC=CC=C12

References

General References
Not Available
PubChem Compound
6951149
PubChem Substance
46509137
ChemSpider
5324067
ChEMBL
CHEMBL1222398
ZINC
ZINC000000403176
PDBe Ligand
TPL
PDB Entries
1ee7

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 Solubility2.13 mg/mLALOGPS
logP0.75ALOGPS
logP0.86ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)15.11ChemAxon
pKa (Strongest Basic)9.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area62.04 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.34 m3·mol-1ChemAxon
Polarizability21.01 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9928
Blood Brain Barrier+0.9536
Caco-2 permeable-0.5816
P-glycoprotein substrateNon-substrate0.5877
P-glycoprotein inhibitor INon-inhibitor0.9954
P-glycoprotein inhibitor IINon-inhibitor0.9755
Renal organic cation transporterNon-inhibitor0.7796
CYP450 2C9 substrateNon-substrate0.8497
CYP450 2D6 substrateNon-substrate0.715
CYP450 3A4 substrateNon-substrate0.8078
CYP450 1A2 substrateNon-inhibitor0.6076
CYP450 2C9 inhibitorNon-inhibitor0.8744
CYP450 2D6 inhibitorNon-inhibitor0.6526
CYP450 2C19 inhibitorNon-inhibitor0.8955
CYP450 3A4 inhibitorNon-inhibitor0.9183
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.877
Ames testNon AMES toxic0.8902
CarcinogenicityNon-carcinogens0.9095
BiodegradationNot ready biodegradable0.8231
Rat acute toxicity1.8112 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9691
hERG inhibition (predictor II)Non-inhibitor0.8467
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

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