PHENYLACETALDEHYDE PROPYLENEGLYCOL ACETAL
General Information
| Mainterm | PHENYLACETALDEHYDE PROPYLENEGLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 5468-05-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 95633 |
| IUPAC Name | 2-benzyl-4-methyl-1,3-dioxolane |
| InChI | InChI=1S/C11H14O2/c1-9-8-12-11(13-9)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3 |
| InChI Key | HVTGPXYNYDWJHK-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)CC2=CC=CC=C2 |
| Molecular Formula | C11H14O2 |
| Wikipedia | phenylacetaldehyde propylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.231 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 152.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D B S w m A M y C I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g Z I C K A E R C i I A A k w A E O i A e A w K A 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 = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 178.099 |
| Exact Mass | 178.099 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9874 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.6488 |
| P-glycoprotein Substrate | Non-substrate | 0.7701 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8403 |
| Non-inhibitor | 0.7842 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7915 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6214 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8368 |
| CYP450 2D6 Substrate | Non-substrate | 0.8469 |
| CYP450 3A4 Substrate | Non-substrate | 0.6894 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5528 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7136 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8677 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5421 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9087 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5060 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8811 |
| Non-inhibitor | 0.8886 | |
| AMES Toxicity | Non AMES toxic | 0.7418 |
| Carcinogens | Non-carcinogens | 0.8073 |
| Fish Toxicity | High FHMT | 0.6332 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9706 |
| Honey Bee Toxicity | High HBT | 0.6187 |
| Biodegradation | Ready biodegradable | 0.5905 |
| Acute Oral Toxicity | III | 0.8801 |
| Carcinogenicity (Three-class) | Non-required | 0.4214 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3664 | LogS |
| Caco-2 Permeability | 1.1967 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7729 | LD50, mol/kg |
| Fish Toxicity | 1.7784 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3329 | pIGC50, ug/L |
From admetSAR