4-(2,2,3-trimethylcyclopentyl)butanoic acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-(2,2,3-trimethylcyclopentyl)butanoic acid |
| CAS number | 957136-80-0 |
| Flavouring type | substances |
| FL No. | 08.135 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 25099817 |
| IUPAC Name | 4-(2,2,3-trimethylcyclopentyl)butanoic acid |
| InChI | InChI=1S/C12H22O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14) |
| InChI Key | LYFXCRCUENNESS-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C1(C)C)CCCC(=O)O |
| Molecular Formula | C12H22O2 |
| Wikipedia | GIV3727 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.306 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 208.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A A A A A A Y A A A A A A 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 w C A g A A C C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A Q A A E A A A A A A G I y P C P g A A A A A A A A A A A A A A A A A A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 198.162 |
| Exact Mass | 198.162 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9858 |
| Human Intestinal Absorption | HIA+ | 0.9789 |
| Caco-2 Permeability | Caco2+ | 0.7463 |
| P-glycoprotein Substrate | Non-substrate | 0.5984 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9028 |
| Non-inhibitor | 0.7903 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9102 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6897 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8090 |
| CYP450 2D6 Substrate | Non-substrate | 0.8975 |
| CYP450 3A4 Substrate | Substrate | 0.5678 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6616 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8390 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9618 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9368 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9559 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9653 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9753 |
| Non-inhibitor | 0.8972 | |
| AMES Toxicity | Non AMES toxic | 0.9161 |
| Carcinogens | Non-carcinogens | 0.7502 |
| Fish Toxicity | High FHMT | 0.9570 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | High HBT | 0.7077 |
| Biodegradation | Not ready biodegradable | 0.8450 |
| Acute Oral Toxicity | III | 0.6746 |
| Carcinogenicity (Three-class) | Non-required | 0.6961 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5324 | LogS |
| Caco-2 Permeability | 1.4263 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9496 | LD50, mol/kg |
| Fish Toxicity | 1.6922 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8751 | pIGC50, ug/L |
From admetSAR