NAV

S-propylamine-L-cysteine

Identification

Generic Name
S-propylamine-L-cysteine
DrugBank Accession Number
DB04648
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 164.269
Monoisotopic: 164.098333834
Chemical Formula
C6H16N2OS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UArginase-1Not AvailableHumans
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

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
PubChem Compound
23644529
PubChem Substance
46508692
ChemSpider
25056627
ZINC
ZINC000012504449
PDBe Ligand
BPE
PDB Entries
1zpg

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility31.1 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.3Chemaxon
logS-0.72ALOGPS
pKa (Strongest Acidic)15.1Chemaxon
pKa (Strongest Basic)10.25Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area72.27 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity45.87 m3·mol-1Chemaxon
Polarizability19.22 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9307
Blood Brain Barrier+0.5736
Caco-2 permeable-0.534
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9621
P-glycoprotein inhibitor IINon-inhibitor0.9408
Renal organic cation transporterNon-inhibitor0.8077
CYP450 2C9 substrateNon-substrate0.8673
CYP450 2D6 substrateNon-substrate0.7001
CYP450 3A4 substrateNon-substrate0.8588
CYP450 1A2 substrateNon-inhibitor0.8169
CYP450 2C9 inhibitorNon-inhibitor0.9342
CYP450 2D6 inhibitorNon-inhibitor0.9353
CYP450 2C19 inhibitorNon-inhibitor0.9144
CYP450 3A4 inhibitorNon-inhibitor0.9647
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9795
Ames testAMES toxic0.6152
CarcinogenicityNon-carcinogens0.8407
BiodegradationNot ready biodegradable0.8987
Rat acute toxicity1.8739 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8392
hERG inhibition (predictor II)Non-inhibitor0.8796
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-MSsplash10-03e9-9100000000-1be6fd74406f1170918f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-dcf39c2a69cba4822161
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-57378db99c9bd91fab17
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-000a83057c4996a65dfe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a7a3d6774e773d9da802
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-d1fcf102c4f12c5045bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052e-9000000000-c5607ec1013fb84dcaa0
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]-137.54448
predicted
DeepCCS 1.0 (2019)
[M+H]+139.64882
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.15569
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Arginase-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
  1. 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