1-HYDROXYETHYLIDENE-1,1-DIPHOSPHONIC ACID
General Information
| Mainterm | 1-HYDROXYETHYLIDENE-1,1-DIPHOSPHONIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2809-21-4 |
| Regnum |
178.1010 173.370 173.310 173.315 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3305 |
| IUPAC Name | (1-hydroxy-1-phosphonoethyl)phosphonic acid |
| InChI | InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9) |
| InChI Key | DBVJJBKOTRCVKF-UHFFFAOYSA-N |
| Canonical SMILES | CC(O)(P(=O)(O)O)P(=O)(O)O |
| Molecular Formula | C2H8O7P2 |
| Wikipedia | etidronic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.027 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Complexity | 211.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A O A M 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 A A A A A A A A A A A A A A A G g g A C C A A A A C A g A A C A A A A A h A A Q A A A A I 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 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 A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 135.0 |
| Monoisotopic Mass | 205.975 |
| Exact Mass | 205.975 |
| XLogP3 | None |
| XLogP3-AA | -3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.8901 |
| Human Intestinal Absorption | HIA- | 0.8918 |
| Caco-2 Permeability | Caco2- | 0.8581 |
| P-glycoprotein Substrate | Non-substrate | 0.7483 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9639 |
| Non-inhibitor | 0.9951 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9726 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7184 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7545 |
| CYP450 2D6 Substrate | Non-substrate | 0.8473 |
| CYP450 3A4 Substrate | Non-substrate | 0.6987 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9061 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9047 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9222 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9186 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9595 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9873 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9519 |
| Non-inhibitor | 0.9495 | |
| AMES Toxicity | Non AMES toxic | 0.8875 |
| Carcinogens | Carcinogens | 0.5282 |
| Fish Toxicity | High FHMT | 0.7074 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6693 |
| Honey Bee Toxicity | High HBT | 0.7060 |
| Biodegradation | Not ready biodegradable | 0.7701 |
| Acute Oral Toxicity | III | 0.7675 |
| Carcinogenicity (Three-class) | Non-required | 0.6287 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5851 | LogS |
| Caco-2 Permeability | -1.3686 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9653 | LD50, mol/kg |
| Fish Toxicity | 2.0938 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6798 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic phosphonic acids and derivatives |
| Subclass | Bisphosphonates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bisphosphonates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Bisphosphonate - Organophosphonic acid - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. |
From ClassyFire
Targets
- General Function:
- Transmembrane receptor protein tyrosine phosphatase activity
- Specific Function:
- Interacts with LAR-interacting protein LIP.1.
- Gene Name:
- PTPRS
- Uniprot ID:
- Q13332
- Molecular Weight:
- 217039.825 Da
- General Function:
- Proton-transporting atpase activity, rotational mechanism
- Specific Function:
- Catalytic subunit of the peripheral V1 complex of vacuolar ATPase. V-ATPase vacuolar ATPase is responsible for acidifying a variety of intracellular compartments in eukaryotic cells.
- Gene Name:
- ATP6V1A
- Uniprot ID:
- P38606
- Molecular Weight:
- 68303.5 Da
From T3DB