NAV

(2s)-2,8-Diaminooctanoic Acid

Identification

Generic Name
(2s)-2,8-Diaminooctanoic Acid
DrugBank Accession Number
DB04486
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 174.2407
Monoisotopic: 174.13682783
Chemical Formula
C8H18N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Medium-chain fatty acids / Amino fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative / L-alpha-amino acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KMPBBRFCAYFTMR-ZETCQYMHSA-N
InChI
InChI=1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1
IUPAC Name
(2S)-2,8-diaminooctanoic acid
SMILES
NCCCCCC[C@H](N)C(O)=O

References

General References
Not Available
PubChem Compound
46936985
PubChem Substance
46507117
ChemSpider
25056746
ZINC
ZINC000012504366
PDBe Ligand
HHK
PDB Entries
1xy8

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 Solubility11.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.3Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.84Chemaxon
pKa (Strongest Basic)10.29Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area89.34 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity47.01 m3·mol-1Chemaxon
Polarizability20.19 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8712
Blood Brain Barrier+0.6194
Caco-2 permeable-0.7727
P-glycoprotein substrateNon-substrate0.6171
P-glycoprotein inhibitor INon-inhibitor0.9823
P-glycoprotein inhibitor IINon-inhibitor0.9331
Renal organic cation transporterNon-inhibitor0.873
CYP450 2C9 substrateNon-substrate0.8615
CYP450 2D6 substrateNon-substrate0.7565
CYP450 3A4 substrateNon-substrate0.833
CYP450 1A2 substrateNon-inhibitor0.9376
CYP450 2C9 inhibitorNon-inhibitor0.9515
CYP450 2D6 inhibitorNon-inhibitor0.9653
CYP450 2C19 inhibitorNon-inhibitor0.9621
CYP450 3A4 inhibitorNon-inhibitor0.9446
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9922
Ames testAMES toxic0.8006
CarcinogenicityNon-carcinogens0.8498
BiodegradationReady biodegradable0.7663
Rat acute toxicity1.3627 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9548
hERG inhibition (predictor II)Non-inhibitor0.9498
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-MSsplash10-0089-9100000000-c8c04cc73fc228f74cfa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-38742a4dac067dcd0e2c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-2900000000-15b34a9dd655ddb431f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-a0ce9edd05e603fbb695
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03l0-9700000000-a0166e397aed2d35e30c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-7a930c0a8a659daa74c7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07pl-9100000000-9aacab38d6212f6adca3
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]-137.45204
predicted
DeepCCS 1.0 (2019)
[M+H]+141.47768
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.5204
predicted
DeepCCS 1.0 (2019)

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