BORNYL BUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BORNYL BUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 13109-70-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 244483 |
| IUPAC Name | [(1R,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] butanoate |
| InChI | InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,14-/m1/s1 |
| InChI Key | VIPNQHBVIDJXJE-UHIISALHSA-N |
| Canonical SMILES | CCCC(=O)OC1CC2CCC1(C2(C)C)C |
| Molecular Formula | C14H24O2 |
| Wikipedia | bornyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.344 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 295.0 |
| 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 M A A A A w A A A A A A A A A A A A A A A A G g A A A A A A D x S g g A I C C A A A B A 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 C A A A E A A A A A A G A w P A P g A A A A A A A A A C A A A I A A B A A A Y A A D A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 224.178 |
| Exact Mass | 224.178 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 3 |
| 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+ | 0.9788 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7637 |
| P-glycoprotein Substrate | Non-substrate | 0.5732 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5277 |
| Non-inhibitor | 0.7154 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8510 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6576 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8506 |
| CYP450 2D6 Substrate | Non-substrate | 0.8873 |
| CYP450 3A4 Substrate | Substrate | 0.6690 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9300 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8905 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9242 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7403 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9214 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9248 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9319 |
| Non-inhibitor | 0.8203 | |
| AMES Toxicity | Non AMES toxic | 0.9092 |
| Carcinogens | Non-carcinogens | 0.7551 |
| Fish Toxicity | High FHMT | 0.9366 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9945 |
| Honey Bee Toxicity | High HBT | 0.8617 |
| Biodegradation | Not ready biodegradable | 0.6947 |
| Acute Oral Toxicity | III | 0.7860 |
| Carcinogenicity (Three-class) | Non-required | 0.5854 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8137 | LogS |
| Caco-2 Permeability | 1.3061 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7712 | LD50, mol/kg |
| Fish Toxicity | 0.5507 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4871 | pIGC50, ug/L |
From admetSAR