NAV

NAP-226-90

Identification

Generic Name
NAP-226-90
DrugBank Accession Number
DB04556
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 165.2322
Monoisotopic: 165.115364107
Chemical Formula
C10H15NO
Synonyms
  • (-)-3-((1S)-1-(Dimethylamino)ethyl)phenol
  • 3-((1S)-1-(Dimethylamino)ethyl)phenol
External IDs
  • NAP-226-90
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAcetylcholinesteraseNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
1-hydroxy-4-unsubstituted benzenoids
Direct Parent
1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Trialkylamines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Amine / Aralkylamine / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1608PLR9ZO
CAS number
139306-10-8
InChI Key
GQZXRLWUYONVCP-QMMMGPOBSA-N
InChI
InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
IUPAC Name
3-[(1S)-1-(dimethylamino)ethyl]phenol
SMILES
C[C@H](N(C)C)C1=CC(O)=CC=C1

References

General References
Not Available
PubChem Compound
445892
PubChem Substance
46508821
ChemSpider
393387
ZINC
ZINC000003591018
PDBe Ligand
SAF
PDB Entries
1gqr / 1gqs

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 Solubility37.9 mg/mLALOGPS
logP1.77ALOGPS
logP1.72Chemaxon
logS-0.64ALOGPS
pKa (Strongest Acidic)9.5Chemaxon
pKa (Strongest Basic)8.54Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area23.47 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity51 m3·mol-1Chemaxon
Polarizability18.84 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9873
Blood Brain Barrier+0.8664
Caco-2 permeable+0.8343
P-glycoprotein substrateNon-substrate0.7467
P-glycoprotein inhibitor INon-inhibitor0.9483
P-glycoprotein inhibitor IINon-inhibitor0.9869
Renal organic cation transporterNon-inhibitor0.7976
CYP450 2C9 substrateNon-substrate0.7402
CYP450 2D6 substrateNon-substrate0.5
CYP450 3A4 substrateSubstrate0.5403
CYP450 1A2 substrateInhibitor0.5585
CYP450 2C9 inhibitorNon-inhibitor0.965
CYP450 2D6 inhibitorNon-inhibitor0.8577
CYP450 2C19 inhibitorNon-inhibitor0.9174
CYP450 3A4 inhibitorNon-inhibitor0.9043
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9204
Ames testNon AMES toxic0.5426
CarcinogenicityNon-carcinogens0.6461
BiodegradationNot ready biodegradable0.9377
Rat acute toxicity2.5491 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8766
hERG inhibition (predictor II)Non-inhibitor0.8654
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-MSsplash10-00di-2900000000-e13fba820941f5ae9ad0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-0f3113b556024fb58f2e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-8900000000-70941858375b9844175d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fka-6900000000-c6bbf4564fe7a89126c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-3900000000-0ce06bc10425858be590
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfs-7900000000-71cb174521de23209601
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-9500000000-ac84dec432d2e91df2b4
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]-141.3560286
predicted
DarkChem Lite v0.1.0
[M-H]-139.42891
predicted
DeepCCS 1.0 (2019)
[M+H]+143.3494286
predicted
DarkChem Lite v0.1.0
[M+H]+141.77586
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.2819286
predicted
DarkChem Lite v0.1.0
[M+Na]+147.70891
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acetylcholinesterase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine hydrolase activity
Specific Function
Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name
ACHE
Uniprot ID
P22303
Uniprot Name
Acetylcholinesterase
Molecular Weight
67795.525 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52