NAV

2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One

Identification

Generic Name
2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One
DrugBank Accession Number
DB02185
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 211.1715
Monoisotopic: 211.048072403
Chemical Formula
C9H9NO5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULactase-like proteinNot 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 benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzoxazines
Sub Class
Benzoxazinones
Direct Parent
Benzoxazinones
Alternative Parents
Benzomorpholines / Anisoles / Alkyl aryl ethers / Hydroxamic acids / Hemiacetals / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzomorpholine / Benzoxazinone / Carbonyl group / Carboxylic acid derivative / Ether
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GDNZNIJPBQATCZ-SECBINFHSA-N
InChI
InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1
IUPAC Name
(2R)-2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
SMILES
[H][C@@]1(O)OC2=C(C=CC(OC)=C2)N(O)C1=O

References

General References
Not Available
PubChem Compound
445228
PubChem Substance
46508130
ChemSpider
392925
ZINC
ZINC000002018620
PDBe Ligand
HBO
PDB Entries
1e4n / 1e56 / 1h49 / 3aiq / 3aiv

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 Solubility24.6 mg/mLALOGPS
logP0.13ALOGPS
logP-0.055Chemaxon
logS-0.93ALOGPS
pKa (Strongest Acidic)7.85Chemaxon
pKa (Strongest Basic)-4.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area79.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity48.47 m3·mol-1Chemaxon
Polarizability19.33 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8439
Blood Brain Barrier+0.6833
Caco-2 permeable-0.5084
P-glycoprotein substrateNon-substrate0.5985
P-glycoprotein inhibitor INon-inhibitor0.8239
P-glycoprotein inhibitor IINon-inhibitor0.8942
Renal organic cation transporterNon-inhibitor0.9359
CYP450 2C9 substrateNon-substrate0.7571
CYP450 2D6 substrateNon-substrate0.8313
CYP450 3A4 substrateSubstrate0.5952
CYP450 1A2 substrateInhibitor0.5426
CYP450 2C9 inhibitorNon-inhibitor0.6591
CYP450 2D6 inhibitorNon-inhibitor0.8623
CYP450 2C19 inhibitorNon-inhibitor0.5847
CYP450 3A4 inhibitorNon-inhibitor0.7532
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5381
Ames testAMES toxic0.6075
CarcinogenicityNon-carcinogens0.9064
BiodegradationNot ready biodegradable0.8866
Rat acute toxicity2.4380 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9906
hERG inhibition (predictor II)Non-inhibitor0.8047
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-MSsplash10-00si-0900000000-9f1cf3fb8eb35aee46db
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0290000000-1e58dc6e84d16ff05510
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03el-0930000000-133e0dd41a87ecfc826e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0900000000-f25cf4c0a0e934f9c1cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00g3-4900000000-9ea730032b9ac72ae320
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kmr-4900000000-9221599904ad28218fa4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-1003-9800000000-902e5da484c267af0d58
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]-144.88828
predicted
DeepCCS 1.0 (2019)
[M+H]+147.23778
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.15031
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lactase-like protein
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Hydrolase activity, hydrolyzing o-glycosyl compounds
Specific Function
Not Available
Gene Name
LCTL
Uniprot ID
Q6UWM7
Uniprot Name
Lactase-like protein
Molecular Weight
65087.84 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