Haloxazolam

Identification

Name
Haloxazolam
Accession Number
DB01476
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
International/Other Brands
Somelin
Categories
UNII
M448L2V8XP
CAS number
59128-97-1
Weight
Average: 377.208
Monoisotopic: 376.022268554
Chemical Formula
C17H14BrFN2O2
InChI Key
XDKCGKQHVBOOHC-UHFFFAOYSA-N
InChI
InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
IUPAC Name
13-bromo-2-(2-fluorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),11,13-trien-8-one
SMILES
FC1=CC=CC=C1C12OCCN1CC(=O)NC1=C2C=C(Br)C=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Drug
D01758
PubChem Compound
3563
PubChem Substance
46508327
ChemSpider
3442
ChEBI
31666
ChEMBL
CHEMBL2104461
Wikipedia
Haloxazolam

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0308 mg/mLALOGPS
logP2.98ALOGPS
logP3.83ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.68ChemAxon
pKa (Strongest Basic)2.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity89.28 m3·mol-1ChemAxon
Polarizability32.98 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9756
Caco-2 permeable+0.5574
P-glycoprotein substrateSubstrate0.689
P-glycoprotein inhibitor IInhibitor0.8197
P-glycoprotein inhibitor IIInhibitor0.6509
Renal organic cation transporterNon-inhibitor0.5339
CYP450 2C9 substrateNon-substrate0.8519
CYP450 2D6 substrateNon-substrate0.7417
CYP450 3A4 substrateSubstrate0.709
CYP450 1A2 substrateInhibitor0.7611
CYP450 2C9 inhibitorInhibitor0.7098
CYP450 2D6 inhibitorNon-inhibitor0.7384
CYP450 2C19 inhibitorInhibitor0.7334
CYP450 3A4 inhibitorNon-inhibitor0.6003
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8209
Ames testNon AMES toxic0.6547
CarcinogenicityNon-carcinogens0.8164
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1523 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9762
hERG inhibition (predictor II)Inhibitor0.7803
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
Mass Spectrum (Electron Ionization)MSsplash10-001i-5491000000-0eba028e442c3174bead
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as 1,3-oxazolobenzo-1,4-diazepines. These are aromatic heteropolycyclic compounds containing a 1,3-oxazole ring fused to the 1,-4-diazepine moiety of a 1,4-benzodiazepine ring system.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodiazepines
Sub Class
1,4-benzodiazepines
Direct Parent
1,3-oxazolobenzo-1,4-diazepines
Alternative Parents
Alpha amino acids and derivatives / Fluorobenzenes / Aryl bromides / Aryl fluorides / Oxazolidines / Secondary carboxylic acid amides / Lactams / Oxacyclic compounds / Azacyclic compounds / Hydrocarbon derivatives
show 6 more
Substituents
1,3-oxazolobenzo-1,4-diazepine / Alpha-amino acid or derivatives / Fluorobenzene / Halobenzene / Aryl bromide / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Benzenoid / Oxazolidine
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on November 02, 2018 05:01