NAV

N-1-methylheptylformamide

Identification

Generic Name
N-1-methylheptylformamide
DrugBank Accession Number
DB02131
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 157.2533
Monoisotopic: 157.146664235
Chemical Formula
C9H19NO
Synonyms
  • (R)-(-)-2-Octyl isocyanate
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1CNot 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 secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acid derivatives
Direct Parent
Secondary carboxylic acid amides
Alternative Parents
Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Secondary carboxylic acid amide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YWFHDUFNGSJLTL-SECBINFHSA-N
InChI
InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m1/s1
IUPAC Name
N-[(2R)-octan-2-yl]formamide
SMILES
[H]N(C=O)[C@H](C)CCCCCC

References

General References
Not Available
PubChem Compound
5478865
PubChem Substance
46504613
ChemSpider
4586001
PDBe Ligand
FXY
PDB Entries
1u3w

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 Solubility0.762 mg/mLALOGPS
logP2.66ALOGPS
logP2.22Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)16.79Chemaxon
pKa (Strongest Basic)-0.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.1 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity46.97 m3·mol-1Chemaxon
Polarizability19.45 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9935
Blood Brain Barrier+0.9947
Caco-2 permeable+0.7026
P-glycoprotein substrateNon-substrate0.6386
P-glycoprotein inhibitor INon-inhibitor0.788
P-glycoprotein inhibitor IINon-inhibitor0.8714
Renal organic cation transporterNon-inhibitor0.8651
CYP450 2C9 substrateNon-substrate0.8157
CYP450 2D6 substrateNon-substrate0.6722
CYP450 3A4 substrateNon-substrate0.6246
CYP450 1A2 substrateNon-inhibitor0.655
CYP450 2C9 inhibitorNon-inhibitor0.8679
CYP450 2D6 inhibitorNon-inhibitor0.9235
CYP450 2C19 inhibitorNon-inhibitor0.9164
CYP450 3A4 inhibitorNon-inhibitor0.9823
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7635
Ames testNon AMES toxic0.9565
CarcinogenicityNon-carcinogens0.683
BiodegradationNot ready biodegradable0.7532
Rat acute toxicity2.2070 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9565
hERG inhibition (predictor II)Non-inhibitor0.8604
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-9100000000-1c8478fb58f0fe3f1a5c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-9200000000-9c230429795e4bc3cba8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05dl-2900000000-cf0092f9ab8085fb2a72
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-646ac37693de67712910
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-303b0e46ec52c165e7e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7aa7f15ac60fd236f3c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-103ea75178009511a44e
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]-138.16159
predicted
DeepCCS 1.0 (2019)
[M+H]+141.08687
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.08731
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alcohol dehydrogenase 1C
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1C
Uniprot ID
P00326
Uniprot Name
Alcohol dehydrogenase 1C
Molecular Weight
39867.27 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

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