S-propylamine-L-cysteine
Star0
Identification
- Generic Name
- S-propylamine-L-cysteine
- DrugBank Accession Number
- DB04648
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 164.269
Monoisotopic: 164.098333834 - Chemical Formula
- C6H16N2OS
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UArginase-1 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. 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 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- 1,2-aminoalcohols
- Alternative Parents
- Sulfenyl compounds / Dialkylthioethers / Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1,2-aminoalcohol / Alcohol / Aliphatic acyclic compound / Dialkylthioether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Organosulfur compound / Primary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RYOVYWMBACBGOD-ZCFIWIBFSA-N
- InChI
- InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1
- IUPAC Name
- (2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol
- SMILES
- NCCCSC[C@H](N)CO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23644529
- PubChem Substance
- 46508692
- ChemSpider
- 25056627
- ZINC
- ZINC000012504449
- PDBe Ligand
- BPE
- PDB Entries
- 1zpg
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 31.1 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.3 Chemaxon logS -0.72 ALOGPS pKa (Strongest Acidic) 15.1 Chemaxon pKa (Strongest Basic) 10.25 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 72.27 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 45.87 m3·mol-1 Chemaxon Polarizability 19.22 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9307 Blood Brain Barrier + 0.5736 Caco-2 permeable - 0.534 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9621 P-glycoprotein inhibitor II Non-inhibitor 0.9408 Renal organic cation transporter Non-inhibitor 0.8077 CYP450 2C9 substrate Non-substrate 0.8673 CYP450 2D6 substrate Non-substrate 0.7001 CYP450 3A4 substrate Non-substrate 0.8588 CYP450 1A2 substrate Non-inhibitor 0.8169 CYP450 2C9 inhibitor Non-inhibitor 0.9342 CYP450 2D6 inhibitor Non-inhibitor 0.9353 CYP450 2C19 inhibitor Non-inhibitor 0.9144 CYP450 3A4 inhibitor Non-inhibitor 0.9647 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9795 Ames test AMES toxic 0.6152 Carcinogenicity Non-carcinogens 0.8407 Biodegradation Not ready biodegradable 0.8987 Rat acute toxicity 1.8739 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8392 hERG inhibition (predictor II) Non-inhibitor 0.8796
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03e9-9100000000-1be6fd74406f1170918f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-dcf39c2a69cba4822161 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-57378db99c9bd91fab17 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9000000000-000a83057c4996a65dfe Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-a7a3d6774e773d9da802 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-d1fcf102c4f12c5045bb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052e-9000000000-c5607ec1013fb84dcaa0 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]- 137.54448 predictedDeepCCS 1.0 (2019) [M+H]+ 139.64882 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.15569 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsArginase-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Manganese ion binding
- Specific Function
- Not Available
- Gene Name
- ARG1
- Uniprot ID
- P05089
- Uniprot Name
- Arginase-1
- Molecular Weight
- 34734.655 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 11, 2007 17:49 / Updated at June 12, 2020 16:52