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: QBHBHOSRLDPIHG-UHFFFAOYSA-N
InChI: InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
IUPAC Name: 2-(4-hydroxy-3-nitrophenyl)acetic acid
SMILES: OC(=O)CC1=CC(=C(O)C=C1)[N+]([O-])=O

References

General References

Not Available

External Links

Human Metabolome Database: HMDB0062403
PubChem Compound: 447364
PubChem Substance: 99444765
ChemSpider: 394490
ChEBI: 546274
ChEMBL: CHEMBL501822
ZINC: ZINC000003861564
PDBe Ligand: NPA

PDB Entries

1ngp / 6k4z

Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
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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	1.86 mg/mL	ALOGPS
logP	2.01	ALOGPS
logP	1.25	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.02	Chemaxon
pKa (Strongest Basic)	-6.7	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	100.67 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	45.67 m³·mol^-1	Chemaxon
Polarizability	17.14 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.7426
Blood Brain Barrier	-	0.6551
Caco-2 permeable	-	0.5725
P-glycoprotein substrate	Non-substrate	0.7779
P-glycoprotein inhibitor I	Non-inhibitor	0.8279
P-glycoprotein inhibitor II	Non-inhibitor	0.9469
Renal organic cation transporter	Non-inhibitor	0.9463
CYP450 2C9 substrate	Non-substrate	0.7677
CYP450 2D6 substrate	Non-substrate	0.8703
CYP450 3A4 substrate	Non-substrate	0.5599
CYP450 1A2 substrate	Non-inhibitor	0.6861
CYP450 2C9 inhibitor	Non-inhibitor	0.7994
CYP450 2D6 inhibitor	Non-inhibitor	0.9315
CYP450 2C19 inhibitor	Non-inhibitor	0.8871
CYP450 3A4 inhibitor	Non-inhibitor	0.9399
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9171
Ames test	Non AMES toxic	0.7392
Carcinogenicity	Non-carcinogens	0.6622
Biodegradation	Not ready biodegradable	0.6847
Rat acute toxicity	2.4344 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.7569
hERG inhibition (predictor II)	Non-inhibitor	0.9498

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	splash10-0udi-6900000000-e5a377fa30be1cf9599c
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]-	147.783898	predicted	DarkChem Lite v0.1.0
[M-H]-	131.37114	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.183498	predicted	DarkChem Lite v0.1.0
[M+H]+	134.63121	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.575898	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.96013	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Immunoglobulin heavy variable 1-2

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: V region of the variable domain of immunoglobulin heavy chains that participates in the antigen recognition (PubMed:24600447). Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:20176268, PubMed:22158414). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:17576170, PubMed:20176268)
Specific Function: antigen binding
Gene Name: IGHV1-2
Uniprot ID: P23083
Uniprot Name: Immunoglobulin heavy variable 1-2
Molecular Weight: 13084.78 Da

References

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]

Details2. Immunoglobulin heavy constant gamma 1

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Constant region of immunoglobulin heavy chains. Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:20176268, PubMed:22158414). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:17576170, PubMed:20176268). Mediates IgG effector functions on monocytes triggering ADCC of virus-infected cells
Specific Function: antigen binding
Gene Name: IGHG1
Uniprot ID: P01857
Uniprot Name: Immunoglobulin heavy constant gamma 1
Molecular Weight: 43911.6 Da

References

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 September 15, 2010 21:30 / Updated at June 12, 2020 16:52

2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID

Identification

Structure for 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID (DB08294)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References

References