Pentyl 2-methylisocrotonate
General Information
| Chemical name | Pentyl 2-methylisocrotonate |
| CAS number | 7785-63-9 |
| Flavouring type | substances |
| FL No. | 09.680 |
| 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 | 82225 |
| IUPAC Name | pentyl 2-methylbut-2-enoate |
| InChI | InChI=1S/C10H18O2/c1-4-6-7-8-12-10(11)9(3)5-2/h5H,4,6-8H2,1-3H3 |
| InChI Key | XJWDRSSGOHXOLQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCOC(=O)C(=CC)C |
| Molecular Formula | C10H18O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 159.0 |
| 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 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 D A C g g A I C C A A A B A C I A i D S C A A A A A A A A A A A C A E A A E A A B A I A I Q A C E A A E A A A A I Y 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 A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 170.131 |
| Exact Mass | 170.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9602 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.7325 |
| P-glycoprotein Substrate | Non-substrate | 0.5924 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7636 |
| Non-inhibitor | 0.8435 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8816 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5028 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8737 |
| CYP450 2D6 Substrate | Non-substrate | 0.8824 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6090 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9262 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9141 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8578 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9055 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6013 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8953 |
| Non-inhibitor | 0.8443 | |
| AMES Toxicity | Non AMES toxic | 0.8448 |
| Carcinogens | Carcinogens | 0.5713 |
| Fish Toxicity | High FHMT | 0.7771 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9870 |
| Honey Bee Toxicity | High HBT | 0.8486 |
| Biodegradation | Ready biodegradable | 0.9711 |
| Acute Oral Toxicity | III | 0.8433 |
| Carcinogenicity (Three-class) | Non-required | 0.5224 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5067 | LogS |
| Caco-2 Permeability | 1.3287 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4142 | LD50, mol/kg |
| Fish Toxicity | 1.0283 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7775 | pIGC50, ug/L |
From admetSAR