BUTYLATED REACTION PRODUCT OF P-CRESOL AND DICYCLOPENTADIENE
General Information
| Mainterm | BUTYLATED REACTION PRODUCT OF P-CRESOL AND DICYCLOPENTADIENE |
| CAS Reg.No.(or other ID) | 68610-51-5 |
| Regnum |
175.105 178.2010 177.2600 175.125 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 162222 |
| IUPAC Name | |
| InChI | InChI=1S/C10H12.C7H8O.C4H8/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-6-2-4-7(8)5-3-6;1-4(2)3/h1-2,4-5,7-10H,3,6H2;2-5,8H,1H3;1H2,2-3H3 |
| InChI Key | UQQYHXZNSYZMEN-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)O.CC(=C)C.C1C=CC2C1C3CC2C=C3 |
| Molecular Formula | C21H28O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 296.454 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 298.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 I A A A A A A A A A A A A A A A A A A A A Y I E A A A w Q A A A A A A Q A A A B A A A A G g A A C A A A D Q S A m A A y B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w M A O o A A A A A A A A A B A A A A A A A A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 296.214 |
| Exact Mass | 296.214 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7584 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7359 |
| P-glycoprotein Substrate | Substrate | 0.5147 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5152 |
| Non-inhibitor | 0.8510 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8113 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5809 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8068 |
| CYP450 2D6 Substrate | Non-substrate | 0.8076 |
| CYP450 3A4 Substrate | Substrate | 0.5716 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7302 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5987 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8613 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6185 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6638 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7375 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6968 |
| Non-inhibitor | 0.7551 | |
| AMES Toxicity | Non AMES toxic | 0.6657 |
| Carcinogens | Non-carcinogens | 0.8231 |
| Fish Toxicity | High FHMT | 0.9995 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9885 |
| Honey Bee Toxicity | High HBT | 0.9084 |
| Biodegradation | Not ready biodegradable | 0.9860 |
| Acute Oral Toxicity | III | 0.7530 |
| Carcinogenicity (Three-class) | Non-required | 0.5483 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5990 | LogS |
| Caco-2 Permeability | 1.5574 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1189 | LD50, mol/kg |
| Fish Toxicity | -1.0366 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6501 | pIGC50, ug/L |
From admetSAR