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S-Acetonylcysteine

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Overview

Structure
DrugBank ID
DB03858
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
S-Acetonylcysteine
DrugBank Accession Number
DB03858
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 177.221
Monoisotopic: 177.045963913
Chemical Formula
C6H11NO3S
Synonyms
Not Available
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-cysteine-S-conjugates
Alternative Parents
L-alpha-amino acids / Ketones / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines
show 1 more
Substituents
Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkylthioether / Hydrocarbon derivative / Ketone / L-alpha-amino acid
show 13 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BYMSHHJFWDLNBG-YFKPBYRVSA-N
InChI
InChI=1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
IUPAC Name
(2R)-2-amino-3-[(2-oxopropyl)sulfanyl]propanoic acid
SMILES
CC(=O)CSC[C@H](N)C(O)=O

References

General References
Not Available
PubChem Compound
17753922
PubChem Substance
46505338
ChemSpider
16743921
ZINC
ZINC000006761318
PDBe Ligand
CSA
PDB Entries
1dwq / 3npf / 4r0k / 5v0r / 6twb

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
PropertyValueSource
Water Solubility14.9 mg/mLALOGPS
logP-2.1ALOGPS
logP-2.9Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.16Chemaxon
pKa (Strongest Basic)9.09Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80.39 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity42.66 m3·mol-1Chemaxon
Polarizability17.76 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9703
Blood Brain Barrier+0.5747
Caco-2 permeable-0.755
P-glycoprotein substrateNon-substrate0.5319
P-glycoprotein inhibitor INon-inhibitor0.9291
P-glycoprotein inhibitor IINon-inhibitor0.9873
Renal organic cation transporterNon-inhibitor0.9285
CYP450 2C9 substrateNon-substrate0.8436
CYP450 2D6 substrateNon-substrate0.7956
CYP450 3A4 substrateNon-substrate0.7074
CYP450 1A2 substrateNon-inhibitor0.8503
CYP450 2C9 inhibitorNon-inhibitor0.9466
CYP450 2D6 inhibitorNon-inhibitor0.9294
CYP450 2C19 inhibitorNon-inhibitor0.9278
CYP450 3A4 inhibitorNon-inhibitor0.9453
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9924
Ames testNon AMES toxic0.8827
CarcinogenicityNon-carcinogens0.8601
BiodegradationReady biodegradable0.5386
Rat acute toxicity1.5592 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9723
hERG inhibition (predictor II)Non-inhibitor0.9331
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-MSsplash10-0006-9100000000-3a7b58135c9e871e8e4d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-007c-9200000000-85ec151d650714635b70
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-0aa792a19bebc352a3fd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-26bbaea6c2c4aa4eedf7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-9000000000-586a7ff5aa91fe11508c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-d4be83c951950ada36d4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-73eabca9ec28c77b81ea
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.37423
predicted
DeepCCS 1.0 (2019)
[M+H]+131.1967
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.25476
predicted
DeepCCS 1.0 (2019)

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