P-MENTHANE HYDROPEROXIDE
General Information
| Mainterm | P-MENTHANE HYDROPEROXIDE |
| CAS Reg.No.(or other ID) | 26762-92-5 |
| Regnum |
175.105 177.2600 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 117329 |
| IUPAC Name | 2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane |
| InChI | InChI=1S/C10H20O2/c1-7(2)9-5-4-8(3)6-10(9)12-11/h7-11H,4-6H2,1-3H3 |
| InChI Key | OZTWDFWAMMUDHQ-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C(C1)OO)C(C)C |
| Molecular Formula | C10H20O2 |
| Wikipedia | Paramenthane hydroperoxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.268 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 134.0 |
| 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 w A A A A A A A A A A A A A A A A G g A A D A A A D R S g g A I C 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 I A A A A A A A A E A A A A A A G A w P A O g A A A A A A A A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 172.146 |
| Exact Mass | 172.146 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9582 |
| Human Intestinal Absorption | HIA+ | 0.9835 |
| Caco-2 Permeability | Caco2+ | 0.6983 |
| P-glycoprotein Substrate | Non-substrate | 0.6736 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7403 |
| Non-inhibitor | 0.9626 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8468 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8060 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8127 |
| CYP450 2D6 Substrate | Non-substrate | 0.7896 |
| CYP450 3A4 Substrate | Substrate | 0.6183 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7202 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8088 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9198 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7957 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8325 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9249 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7268 |
| Non-inhibitor | 0.7372 | |
| AMES Toxicity | AMES toxic | 0.7119 |
| Carcinogens | Non-carcinogens | 0.7351 |
| Fish Toxicity | High FHMT | 0.7730 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8377 |
| Honey Bee Toxicity | High HBT | 0.7918 |
| Biodegradation | Not ready biodegradable | 0.8071 |
| Acute Oral Toxicity | III | 0.7117 |
| Carcinogenicity (Three-class) | Non-required | 0.6370 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4810 | LogS |
| Caco-2 Permeability | 1.4000 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7839 | LD50, mol/kg |
| Fish Toxicity | 1.3910 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7430 | pIGC50, ug/L |
From admetSAR