1-(2-METHOXYPROPOXY)-2-PROPANOL
General Information
| Mainterm | 1-(2-METHOXYPROPOXY)-2-PROPANOL |
| CAS Reg.No.(or other ID) | 13429-07-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 25982 |
| IUPAC Name | 1-(2-methoxypropoxy)propan-2-ol |
| InChI | InChI=1S/C7H16O3/c1-6(8)4-10-5-7(2)9-3/h6-8H,4-5H2,1-3H3 |
| InChI Key | FOLPKOWCPVGUCA-UHFFFAOYSA-N |
| Canonical SMILES | CC(COCC(C)OC)O |
| Molecular Formula | C7H16O3 |
| Wikipedia | 1-(2-methoxypropoxy)-2-propanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.202 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 75.3 |
| CACTVS Substructure Key Fingerprint | A A A D c e B g 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 A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I C A A A A B g 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 B E A A A A A A C A A A A A A A D 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 A A A A = = |
| Topological Polar Surface Area | 38.7 |
| Monoisotopic Mass | 148.11 |
| Exact Mass | 148.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9472 |
| Human Intestinal Absorption | HIA+ | 0.9577 |
| Caco-2 Permeability | Caco2+ | 0.5912 |
| P-glycoprotein Substrate | Non-substrate | 0.5096 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7315 |
| Non-inhibitor | 0.6831 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8704 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6275 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8283 |
| CYP450 2D6 Substrate | Non-substrate | 0.8250 |
| CYP450 3A4 Substrate | Non-substrate | 0.5597 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9271 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9476 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9442 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8998 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9577 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9706 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9621 |
| Non-inhibitor | 0.8265 | |
| AMES Toxicity | Non AMES toxic | 0.6863 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | Low FHMT | 0.9341 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9415 |
| Honey Bee Toxicity | High HBT | 0.7297 |
| Biodegradation | Not ready biodegradable | 0.5982 |
| Acute Oral Toxicity | III | 0.8393 |
| Carcinogenicity (Three-class) | Non-required | 0.7443 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2696 | LogS |
| Caco-2 Permeability | 1.0440 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5308 | LD50, mol/kg |
| Fish Toxicity | 3.2297 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7477 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Ether - Dialkyl ether - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire