NAV

(1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol

Identification

Generic Name
(1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol
DrugBank Accession Number
DB03724
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 158.221
Monoisotopic: 158.051383642
Chemical Formula
C6H10N2OS
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

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 aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Aralkylamines
Alternative Parents
Thiazoles / Heteroaromatic compounds / Secondary alcohols / 1,2-aminoalcohols / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / Alcohol / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Organic oxygen compound / Organoheterocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole, amino alcohol (CHEBI:46516)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QWDNYLFSFTUIKH-UHNVWZDZSA-N
InChI
InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1
IUPAC Name
(1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol
SMILES
[H][C@](C)(O)[C@]([H])(N)C1=NC=CS1

References

General References
Not Available
PubChem Compound
445279
PubChem Substance
46505336
ChemSpider
392963
ZINC
ZINC000031976670
PDBe Ligand
XAA

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 Solubility5.67 mg/mLALOGPS
logP-0.28ALOGPS
logP-0.23Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)14.54Chemaxon
pKa (Strongest Basic)7.46Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area59.14 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity39.52 m3·mol-1Chemaxon
Polarizability15.88 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8548
Blood Brain Barrier+0.8167
Caco-2 permeable-0.6198
P-glycoprotein substrateNon-substrate0.6565
P-glycoprotein inhibitor INon-inhibitor0.9602
P-glycoprotein inhibitor IINon-inhibitor0.9916
Renal organic cation transporterNon-inhibitor0.9224
CYP450 2C9 substrateNon-substrate0.8406
CYP450 2D6 substrateNon-substrate0.8431
CYP450 3A4 substrateNon-substrate0.8249
CYP450 1A2 substrateNon-inhibitor0.6453
CYP450 2C9 inhibitorNon-inhibitor0.8144
CYP450 2D6 inhibitorNon-inhibitor0.9386
CYP450 2C19 inhibitorNon-inhibitor0.8018
CYP450 3A4 inhibitorNon-inhibitor0.9628
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.752
Ames testAMES toxic0.5243
CarcinogenicityNon-carcinogens0.8417
BiodegradationNot ready biodegradable0.9822
Rat acute toxicity2.1640 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9851
hERG inhibition (predictor II)Non-inhibitor0.8848
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-MSsplash10-03di-1900000000-a9def213c2e961adf3d3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-1900000000-128d6dd4fab372be5750
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-ab87a6886bd34e3345b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-9100000000-3500acf1f3c94f5de891
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-5900000000-39bf1a7f887cb8977ea6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fu-9300000000-a575ebfa1036855d8915
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-8983df02ca1fab48ee75
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]-133.33217
predicted
DeepCCS 1.0 (2019)
[M+H]+135.4918
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.62767
predicted
DeepCCS 1.0 (2019)

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