2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol
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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
- Weight
- Average: 190.2417
Monoisotopic: 190.11061308 - Chemical Formula
- C11H14N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 6951149
- PubChem Substance
- 46509137
- ChemSpider
- 5324067
- ChEMBL
- CHEMBL1222398
- ZINC
- ZINC000000403176
- PDBe Ligand
- TPL
- PDB Entries
- 1ee7
Clinical Trials
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
Property Value Source Water Solubility 2.13 mg/mL ALOGPS logP 0.75 ALOGPS logP 0.86 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 15.11 Chemaxon pKa (Strongest Basic) 9.36 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 62.04 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 56.34 m3·mol-1 Chemaxon Polarizability 21.01 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9928 Blood Brain Barrier + 0.9536 Caco-2 permeable - 0.5816 P-glycoprotein substrate Non-substrate 0.5877 P-glycoprotein inhibitor I Non-inhibitor 0.9954 P-glycoprotein inhibitor II Non-inhibitor 0.9755 Renal organic cation transporter Non-inhibitor 0.7796 CYP450 2C9 substrate Non-substrate 0.8497 CYP450 2D6 substrate Non-substrate 0.715 CYP450 3A4 substrate Non-substrate 0.8078 CYP450 1A2 substrate Non-inhibitor 0.6076 CYP450 2C9 inhibitor Non-inhibitor 0.8744 CYP450 2D6 inhibitor Non-inhibitor 0.6526 CYP450 2C19 inhibitor Non-inhibitor 0.8955 CYP450 3A4 inhibitor Non-inhibitor 0.9183 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.877 Ames test Non AMES toxic 0.8902 Carcinogenicity Non-carcinogens 0.9095 Biodegradation Not ready biodegradable 0.8231 Rat acute toxicity 1.8112 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9691 hERG inhibition (predictor II) Non-inhibitor 0.8467
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-053r-5900000000-e32b0a9dde862199c030 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-fc47789ffbcdba2a88d3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-1900000000-fcc31fcbbae657f702b7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00r6-0900000000-6aae645cd710c87c9514 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0536-2900000000-d4b87be13f8b2a77e7f5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-2900000000-3bceefdec1f2e19b16e7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-2f44f9ed06cb5cf82b49 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 137.10359 predictedDeepCCS 1.0 (2019) [M+H]+ 139.49915 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.54301 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52