BUTYL ACETYLRICINOLEATE
General Information
| Mainterm | BUTYL ACETYLRICINOLEATE |
| CAS Reg.No.(or other ID) | 140-04-5 |
| Regnum |
175.105 177.2800 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5354171 |
| IUPAC Name | butyl (Z,12R)-12-acetyloxyoctadec-9-enoate |
| InChI | InChI=1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1 |
| InChI Key | BEWFIPLBFJGWSR-AONZOJHOSA-N |
| Canonical SMILES | CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)OC(=O)C |
| Molecular Formula | C24H44O4 |
| Wikipedia | butyl acetyl ricinoleate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 396.612 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 21 |
| Complexity | 403.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 A A A A A A A A A A A A A A A A A G g A A A A A A C B S g g A I C C A A A B A 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 C A A A E w A A I A A O I y K C 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 | 52.6 |
| Monoisotopic Mass | 396.324 |
| Exact Mass | 396.324 |
| XLogP3 | None |
| XLogP3-AA | 7.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9674 |
| Human Intestinal Absorption | HIA+ | 0.9867 |
| Caco-2 Permeability | Caco2+ | 0.6942 |
| P-glycoprotein Substrate | Non-substrate | 0.6162 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6604 |
| Inhibitor | 0.5668 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8902 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7923 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8647 |
| CYP450 2D6 Substrate | Non-substrate | 0.8919 |
| CYP450 3A4 Substrate | Non-substrate | 0.5155 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7585 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8881 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9190 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8920 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7530 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7616 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9016 |
| Non-inhibitor | 0.8529 | |
| AMES Toxicity | Non AMES toxic | 0.9362 |
| Carcinogens | Non-carcinogens | 0.5241 |
| Fish Toxicity | High FHMT | 0.9544 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.7931 |
| Biodegradation | Ready biodegradable | 0.9413 |
| Acute Oral Toxicity | III | 0.6664 |
| Carcinogenicity (Three-class) | Non-required | 0.6739 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5517 | LogS |
| Caco-2 Permeability | 0.7124 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5469 | LD50, mol/kg |
| Fish Toxicity | 0.1688 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5299 | pIGC50, ug/L |
From admetSAR