Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid
- DrugBank Accession Number
- DB02371
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid (DB02371)
- Weight
- Average: 229.251
Monoisotopic: 229.062007907 - Chemical Formula
- C6H15NO6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UComplement C1s subcomponent 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 organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic sulfonic acids and derivatives
- Sub Class
- Organosulfonic acids and derivatives
- Direct Parent
- Organosulfonic acids
- Alternative Parents
- Sulfonyls / Alkanesulfonic acids / 1,2-aminoalcohols / Dialkylamines / Primary alcohols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,2-aminoalcohol / Alcohol / Aliphatic acyclic compound / Alkanesulfonic acid / Amine / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- amino sulfonic acid, ethanolamines, TES (CHEBI:44356)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- L173DK6289
- CAS number
- 7365-44-8
- InChI Key
- JOCBASBOOFNAJA-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
- IUPAC Name
- 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid
- SMILES
- OCC(CO)(CO)NCCS(O)(=O)=O
References
Clinical Trials
- Clinical Trials
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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 24.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -4.5 Chemaxon logS -0.98 ALOGPS pKa (Strongest Acidic) -1.5 Chemaxon pKa (Strongest Basic) 8.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 127.09 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 47.82 m3·mol-1 Chemaxon Polarizability 21.22 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 - 0.5497 Blood Brain Barrier + 0.5677 Caco-2 permeable - 0.6449 P-glycoprotein substrate Non-substrate 0.715 P-glycoprotein inhibitor I Non-inhibitor 0.7816 P-glycoprotein inhibitor II Non-inhibitor 0.9808 Renal organic cation transporter Non-inhibitor 0.9131 CYP450 2C9 substrate Non-substrate 0.8368 CYP450 2D6 substrate Non-substrate 0.8069 CYP450 3A4 substrate Non-substrate 0.6556 CYP450 1A2 substrate Non-inhibitor 0.7803 CYP450 2C9 inhibitor Non-inhibitor 0.8568 CYP450 2D6 inhibitor Non-inhibitor 0.9105 CYP450 2C19 inhibitor Non-inhibitor 0.8449 CYP450 3A4 inhibitor Non-inhibitor 0.9716 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9769 Ames test Non AMES toxic 0.6656 Carcinogenicity Non-carcinogens 0.5738 Biodegradation Not ready biodegradable 0.5666 Rat acute toxicity 2.0227 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6586 hERG inhibition (predictor II) Non-inhibitor 0.8265
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 151.7807031 predictedDarkChem Lite v0.1.0 [M-H]- 148.7934 predictedDeepCCS 1.0 (2019) [M+H]+ 150.7204031 predictedDarkChem Lite v0.1.0 [M+H]+ 152.8154 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.7322031 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.14305 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- C1s B chain is a serine protease that combines with C1q and C1r to form C1, the first component of the classical pathway of the complement system. C1r activates C1s so that it can, in turn, activate C2 and C4. Cleaves also IGFBP5 and thereby inhibits the trophic effects of IGF1
- Specific Function
- calcium ion binding
- Gene Name
- C1S
- Uniprot ID
- P09871
- Uniprot Name
- Complement C1s subcomponent
- Molecular Weight
- 76683.905 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15