1,4-cyclohexylenedimethylene terephthalate copolymers
General Information
| Mainterm | 1,4-cyclohexylenedimethylene terephthalate copolymers |
| CAS Reg.No.(or other ID) | 25135-20-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168305 |
| IUPAC Name | dimethyl benzene-1,4-dicarboxylate;[4-(hydroxymethyl)cyclohexyl]methanol |
| InChI | InChI=1S/C10H10O4.C8H16O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;9-5-7-1-2-8(6-10)4-3-7/h3-6H,1-2H3;7-10H,1-6H2 |
| InChI Key | KLFDLTKCAAFSAD-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1=CC=C(C=C1)C(=O)OC.C1CC(CCC1CO)CO |
| Molecular Formula | C18H26O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 338.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 265.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 w Y A A A A A A A A A A B A A A A G g A A C A A A D Q C g m A I y C I A A B g C I A i D S C A A C A A A k A A A I i A E A C M g I N j K A N R i A c Q A k w A E I q Y e I y D C O Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 93.1 |
| Monoisotopic Mass | 338.173 |
| Exact Mass | 338.173 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6524 |
| Human Intestinal Absorption | HIA+ | 0.7006 |
| Caco-2 Permeability | Caco2- | 0.5061 |
| P-glycoprotein Substrate | Substrate | 0.5619 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8827 |
| Inhibitor | 0.7457 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7240 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9410 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7914 |
| CYP450 2D6 Substrate | Non-substrate | 0.8962 |
| CYP450 3A4 Substrate | Non-substrate | 0.6358 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8582 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7255 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9149 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7127 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8429 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8159 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9103 |
| Non-inhibitor | 0.7062 | |
| AMES Toxicity | Non AMES toxic | 0.8264 |
| Carcinogens | Non-carcinogens | 0.8752 |
| Fish Toxicity | High FHMT | 0.9769 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | High HBT | 0.5632 |
| Biodegradation | Not ready biodegradable | 0.6868 |
| Acute Oral Toxicity | III | 0.6565 |
| Carcinogenicity (Three-class) | Non-required | 0.7340 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3043 | LogS |
| Caco-2 Permeability | 0.7171 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1356 | LD50, mol/kg |
| Fish Toxicity | 1.8972 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5467 | pIGC50, ug/L |
From admetSAR