(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE

Identification

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Name
(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
Accession Number
DB07462
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 259.2143
Monoisotopic: 259.048072403
Chemical Formula
C13H9NO5
InChI Key
ICLKAUQIPVFHOI-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
IUPAC Name
4-benzoyl-3-nitrobenzene-1,2-diol
SMILES
OC1=CC=C(C(=O)C2=CC=CC=C2)C(=C1O)[N+]([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCatechol O-methyltransferaseNot 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
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
PubChem Compound
6914595
PubChem Substance
99443933
ChemSpider
5290477
HET
BIE
PDB Entries
2cl5

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 Solubility0.122 mg/mLALOGPS
logP2.36ALOGPS
logP2.77ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.2ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area103.35 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.92 m3·mol-1ChemAxon
Polarizability24.37 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8441
Blood Brain Barrier-0.9061
Caco-2 permeable-0.5528
P-glycoprotein substrateNon-substrate0.7321
P-glycoprotein inhibitor INon-inhibitor0.6658
P-glycoprotein inhibitor IINon-inhibitor0.8994
Renal organic cation transporterNon-inhibitor0.9299
CYP450 2C9 substrateNon-substrate0.7333
CYP450 2D6 substrateNon-substrate0.8908
CYP450 3A4 substrateNon-substrate0.5098
CYP450 1A2 substrateNon-inhibitor0.9385
CYP450 2C9 inhibitorInhibitor0.7978
CYP450 2D6 inhibitorNon-inhibitor0.9301
CYP450 2C19 inhibitorNon-inhibitor0.9187
CYP450 3A4 inhibitorNon-inhibitor0.7079
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6911
Ames testNon AMES toxic0.8312
CarcinogenicityNon-carcinogens0.6481
BiodegradationNot ready biodegradable0.9111
Rat acute toxicity2.2171 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8533
hERG inhibition (predictor II)Non-inhibitor0.8405
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-MSNot Available
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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzophenones
Direct Parent
Benzophenones
Alternative Parents
Diphenylmethanes / Aryl-phenylketones / Nitrophenols / Nitrobenzenes / Nitroaromatic compounds / Catechols / Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Propargyl-type 1,3-dipolar organic compounds
show 5 more
Substituents
Benzophenone / Diphenylmethane / Aryl-phenylketone / Nitrophenol / Nitrobenzene / Nitroaromatic compound / Benzoyl / Catechol / Aryl ketone / 1-hydroxy-4-unsubstituted benzenoid
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
O-methyltransferase activity
Specific Function
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOP...
Gene Name
COMT
Uniprot ID
P21964
Uniprot Name
Catechol O-methyltransferase
Molecular Weight
30036.77 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. [PubMed:10592235]

Drug created on September 15, 2010 15:22 / Updated on August 02, 2019 08:07