ROSIN, PENTAERYTHRITOL ESTER
General Information
| Mainterm | ROSIN, PENTAERYTHRITOL ESTER |
| CAS Reg.No.(or other ID) | 8050-26-8 |
| Regnum |
175.105 175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 53992230 |
| IUPAC Name | |
| InChI | InChI=1S/C25H34O2/c1-16(2)17-5-7-19-18(11-17)6-8-20-22(19,3)9-4-10-25(20)21(26)27-15-23-12-24(25,13-23)14-23/h6,11,16,19-20H,4-5,7-10,12-15H2,1-3H3/t19-,20?,22-,23?,24?,25-/m1/s1 |
| InChI Key | KFQMNUPIUPNWIH-BIWKAOEKSA-N |
| Canonical SMILES | CC(C)C1=CC2=CCC3C(C2CC1)(CCCC34C(=O)OCC56CC4(C5)C6)C |
| Molecular Formula | C25H34O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 366.545 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 766.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M A A A A A A A A A A A A A A A A A B g w A A A A A A w Q I A A B I k A A A C A A A A A G g A A A A A A D w 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 g A A A A C A E A A A g I A B I A A Q A C A A A E g A A I g A O I y P C P g A A A A A A A A A A A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 366.256 |
| Exact Mass | 366.256 |
| XLogP3 | None |
| XLogP3-AA | 5.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9017 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6633 |
| P-glycoprotein Substrate | Substrate | 0.6702 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5520 |
| Inhibitor | 0.6238 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6870 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5305 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8124 |
| CYP450 2D6 Substrate | Non-substrate | 0.8491 |
| CYP450 3A4 Substrate | Substrate | 0.7268 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6317 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6108 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8795 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6107 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9374 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8837 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9729 |
| Non-inhibitor | 0.8024 | |
| AMES Toxicity | Non AMES toxic | 0.8467 |
| Carcinogens | Non-carcinogens | 0.9075 |
| Fish Toxicity | High FHMT | 0.9899 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9943 |
| Honey Bee Toxicity | High HBT | 0.8630 |
| Biodegradation | Not ready biodegradable | 0.8097 |
| Acute Oral Toxicity | III | 0.7156 |
| Carcinogenicity (Three-class) | Non-required | 0.5165 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9916 | LogS |
| Caco-2 Permeability | 1.7144 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7246 | LD50, mol/kg |
| Fish Toxicity | 0.3719 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2339 | pIGC50, ug/L |
From admetSAR