TRANS-3-HEPTENYL 2-METHYLPROPANOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | TRANS-3-HEPTENYL 2-METHYLPROPANOATE |
| FEMA Number | 3494 |
| CAS Reg.No.(or other ID) | 67801-45-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 105652 |
| IUPAC Name | hept-3-enyl 2-methylpropanoate |
| InChI | InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3 |
| InChI Key | RMOVDPSOWOBAKR-UHFFFAOYSA-N |
| Canonical SMILES | CCCC=CCCOC(=O)C(C)C |
| Molecular Formula | C11H20O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.279 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 160.0 |
| 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 Q C 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 A A A A Q A C A A A A w A A I A A I 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 | 184.146 |
| Exact Mass | 184.146 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9739 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7440 |
| P-glycoprotein Substrate | Non-substrate | 0.7098 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8083 |
| Non-inhibitor | 0.6412 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9054 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4541 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8548 |
| CYP450 2D6 Substrate | Non-substrate | 0.8949 |
| CYP450 3A4 Substrate | Non-substrate | 0.5405 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6385 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9163 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9358 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9215 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9489 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7395 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9144 |
| Non-inhibitor | 0.8810 | |
| AMES Toxicity | Non AMES toxic | 0.8618 |
| Carcinogens | Carcinogens | 0.6419 |
| Fish Toxicity | High FHMT | 0.9384 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9943 |
| Honey Bee Toxicity | High HBT | 0.8153 |
| Biodegradation | Ready biodegradable | 0.8209 |
| Acute Oral Toxicity | III | 0.8332 |
| Carcinogenicity (Three-class) | Non-required | 0.5039 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1204 | LogS |
| Caco-2 Permeability | 1.2631 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6747 | LD50, mol/kg |
| Fish Toxicity | 0.7234 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0173 | pIGC50, ug/L |
From admetSAR