4-Nitro-Inden-1-One

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Overview

Structure
DrugBank ID: DB04479
Type: Small Molecule
US Approved: NO
Other Approved: NO
Patents: 0
Indicated Conditions: 0
Clinical Trials: Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name: 4-Nitro-Inden-1-One
DrugBank Accession Number: DB04479
Background: Not Available
Type: Small Molecule
Groups: Experimental
Structure: 3D
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for 4-Nitro-Inden-1-One (DB04479)
Synonyms: Not Available

Pharmacology

Indication: Not Available
Reduce drug development failure rates
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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
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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

Chemical Identifiers

UNII: Not Available
CAS number: Not Available
InChI Key: UUNZJPCKMDLQPO-UHFFFAOYSA-N
InChI: InChI=1S/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H
IUPAC Name: 4-nitro-1H-inden-1-one
SMILES: [O-][N+](=O)C1=CC=CC2=C1C=CC2=O

References

General References

Not Available

External Links

PubChem Compound: 1750
PubChem Substance: 46507370
ChemSpider: 1687
ZINC: ZINC000003871028
PDBe Ligand: NID

PDB Entries

1doh

Clinical Trials

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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

Property	Value	Source
Water Solubility	0.402 mg/mL	ALOGPS
logP	1.52	ALOGPS
logP	1.86	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7.4	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	60.21 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	47.14 m³·mol^-1	Chemaxon
Polarizability	15.86 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	1.0
Blood Brain Barrier	+	0.9286
Caco-2 permeable	+	0.521
P-glycoprotein substrate	Non-substrate	0.8222
P-glycoprotein inhibitor I	Non-inhibitor	0.7198
P-glycoprotein inhibitor II	Non-inhibitor	0.9048
Renal organic cation transporter	Non-inhibitor	0.887
CYP450 2C9 substrate	Non-substrate	0.7701
CYP450 2D6 substrate	Non-substrate	0.8313
CYP450 3A4 substrate	Substrate	0.522
CYP450 1A2 substrate	Inhibitor	0.8445
CYP450 2C9 inhibitor	Non-inhibitor	0.8981
CYP450 2D6 inhibitor	Non-inhibitor	0.8592
CYP450 2C19 inhibitor	Non-inhibitor	0.7706
CYP450 3A4 inhibitor	Non-inhibitor	0.6316
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.7479
Ames test	AMES toxic	0.9033
Carcinogenicity	Non-carcinogens	0.6631
Biodegradation	Not ready biodegradable	0.9027
Rat acute toxicity	2.0421 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.7795
hERG inhibition (predictor II)	Non-inhibitor	0.9407

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fb9-8900000000-4c124cd3e649479d1f86
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	129.64912	predicted	DeepCCS 1.0 (2019)
[M+H]+	131.93451	predicted	DeepCCS 1.0 (2019)
[M+Na]+	138.44344	predicted	DeepCCS 1.0 (2019)

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

4-Nitro-Inden-1-One

Overview

Identification

Structure for 4-Nitro-Inden-1-One (DB04479)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)