2,6-NAPHTHALENEDICARBOXYLIC ACID
General Information
| Mainterm | 2,6-NAPHTHALENEDICARBOXYLIC ACID |
| CAS Reg.No.(or other ID) | 1141-38-4 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14357 |
| IUPAC Name | naphthalene-2,6-dicarboxylic acid |
| InChI | InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16) |
| InChI Key | RXOHFPCZGPKIRD-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O |
| Molecular Formula | C12H8O4 |
| Wikipedia | 2,6-naphthalenedicarboxylic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.192 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 269.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O A A A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A D B U A A A G g A A C A A A D A C A m A A w C M A A A g C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A F R C A c Q A k w A E I m Y e I y P C O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 74.6 |
| Monoisotopic Mass | 216.042 |
| Exact Mass | 216.042 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8529 |
| Human Intestinal Absorption | HIA+ | 0.9591 |
| Caco-2 Permeability | Caco2+ | 0.6790 |
| P-glycoprotein Substrate | Non-substrate | 0.6457 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9769 |
| Non-inhibitor | 0.9577 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9187 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6531 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8058 |
| CYP450 2D6 Substrate | Non-substrate | 0.9394 |
| CYP450 3A4 Substrate | Non-substrate | 0.7750 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5053 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9616 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9389 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9750 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9680 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9688 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9800 |
| Non-inhibitor | 0.9553 | |
| AMES Toxicity | Non AMES toxic | 0.8061 |
| Carcinogens | Non-carcinogens | 0.7788 |
| Fish Toxicity | High FHMT | 0.9743 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6857 |
| Honey Bee Toxicity | High HBT | 0.6393 |
| Biodegradation | Not ready biodegradable | 0.7682 |
| Acute Oral Toxicity | IV | 0.6273 |
| Carcinogenicity (Three-class) | Non-required | 0.6221 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6337 | LogS |
| Caco-2 Permeability | 0.7078 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6275 | LD50, mol/kg |
| Fish Toxicity | 0.9199 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3029 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Naphthalenecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenecarboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | 2-naphthalenecarboxylic acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
From ClassyFire
Targets
- General Function:
- Oxygen transporter activity
- Specific Function:
- Involved in oxygen transport from the lung to the various peripheral tissues.
- Gene Name:
- HBA1
- Uniprot ID:
- P69905
- Molecular Weight:
- 15257.405 Da
- General Function:
- Oxygen transporter activity
- Specific Function:
- Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an endogenous inhibitor of enkephalin-degrading enzymes such as DPP3, and as a selective antagonist of the P2RX3 receptor which is involved in pain signaling, these properties implicate it as a regulator of pain and inflammation.
- Gene Name:
- HBB
- Uniprot ID:
- P68871
- Molecular Weight:
- 15998.34 Da
From T3DB