4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
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Identification
- Generic Name
- 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
- DrugBank Accession Number
- DB08480
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 187.2377
Monoisotopic: 187.099714043 - Chemical Formula
- C12H13NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAmine oxidase [flavin-containing] B Not Available Humans - 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.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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Indanes
- Sub Class
- Not Available
- Direct Parent
- Indanes
- Alternative Parents
- 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Shiff bases / Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aldimine / Aromatic homopolycyclic compound / Hydrocarbon derivative / Imine / Indane / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OFWOPQIDDNCCLL-KAQJVSAMSA-N
- InChI
- InChI=1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1
- IUPAC Name
- (1R)-1-[(E)-(prop-2-en-1-ylidene)amino]-2,3-dihydro-1H-inden-4-ol
- SMILES
- [H][C@]1(CCC2=C1C=CC=C2O)\N=C\C=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5494443
- PubChem Substance
- 99444951
- ChemSpider
- 4591891
- ZINC
- ZINC000038425445
- PDBe Ligand
- RM2
- PDB Entries
- 2c66
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 0.0827 mg/mL ALOGPS logP 3.05 ALOGPS logP 2.58 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.68 Chemaxon pKa (Strongest Basic) 6.39 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 32.59 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 57.49 m3·mol-1 Chemaxon Polarizability 21.18 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9733 Blood Brain Barrier + 0.971 Caco-2 permeable + 0.5551 P-glycoprotein substrate Non-substrate 0.7179 P-glycoprotein inhibitor I Non-inhibitor 0.8801 P-glycoprotein inhibitor II Non-inhibitor 0.9599 Renal organic cation transporter Non-inhibitor 0.5252 CYP450 2C9 substrate Non-substrate 0.6876 CYP450 2D6 substrate Non-substrate 0.7106 CYP450 3A4 substrate Non-substrate 0.5138 CYP450 1A2 substrate Inhibitor 0.7456 CYP450 2C9 inhibitor Non-inhibitor 0.7638 CYP450 2D6 inhibitor Non-inhibitor 0.726 CYP450 2C19 inhibitor Non-inhibitor 0.6537 CYP450 3A4 inhibitor Non-inhibitor 0.8422 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6239 Ames test AMES toxic 0.6201 Carcinogenicity Non-carcinogens 0.8976 Biodegradation Not ready biodegradable 0.7405 Rat acute toxicity 2.3669 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8261 hERG inhibition (predictor II) Non-inhibitor 0.9217
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsAmine oxidase [flavin-containing] B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Primary amine oxidase activity
- Specific Function
- Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
- Gene Name
- MAOB
- Uniprot ID
- P27338
- Uniprot Name
- Amine oxidase [flavin-containing] B
- Molecular Weight
- 58762.475 Da
References
- 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 September 15, 2010 21:32 / Updated at June 12, 2020 16:52