TETRAHYDROPHTHALIC ACID
General Information
| Mainterm | TETRAHYDROPHTHALIC ACID |
| CAS Reg.No.(or other ID) | 88-98-2 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16823 |
| IUPAC Name | cyclohex-4-ene-1,2-dicarboxylic acid |
| InChI | InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12) |
| InChI Key | ILUAAIDVFMVTAU-UHFFFAOYSA-N |
| Canonical SMILES | C1C=CCC(C1C(=O)O)C(=O)O |
| Molecular Formula | C8H10O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.164 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 207.0 |
| 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 g A A A A A A A A A A A A A A A A G g A A C A A A D Q C A g A A A C A A A A g C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A A Q A A E g A A I A A P L A A A O g 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 | 74.6 |
| Monoisotopic Mass | 170.058 |
| Exact Mass | 170.058 |
| XLogP3 | None |
| XLogP3-AA | 0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.8724 |
| Human Intestinal Absorption | HIA+ | 0.9232 |
| Caco-2 Permeability | Caco2- | 0.5656 |
| P-glycoprotein Substrate | Non-substrate | 0.6978 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9828 |
| Non-inhibitor | 0.9830 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9286 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8810 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8204 |
| CYP450 2D6 Substrate | Non-substrate | 0.9272 |
| CYP450 3A4 Substrate | Non-substrate | 0.7623 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9616 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9649 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9574 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9517 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9317 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9833 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9724 |
| Non-inhibitor | 0.9836 | |
| AMES Toxicity | Non AMES toxic | 0.9408 |
| Carcinogens | Non-carcinogens | 0.8209 |
| Fish Toxicity | High FHMT | 0.9680 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6366 |
| Honey Bee Toxicity | High HBT | 0.6783 |
| Biodegradation | Not ready biodegradable | 0.7288 |
| Acute Oral Toxicity | III | 0.7429 |
| Carcinogenicity (Three-class) | Non-required | 0.6893 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6982 | LogS |
| Caco-2 Permeability | 0.7974 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9492 | LD50, mol/kg |
| Fish Toxicity | 1.6767 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6829 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire