METHYL ETHYL KETONE-FORMALDEHYDE CONDENSATE
General Information
| Mainterm | METHYL ETHYL KETONE-FORMALDEHYDE CONDENSATE |
| CAS Reg.No.(or other ID) | 9008-59-7 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165726 |
| IUPAC Name | butan-2-one;formaldehyde |
| InChI | InChI=1S/C4H8O.CH2O/c1-3-4(2)5;1-2/h3H2,1-2H3;1H2 |
| InChI Key | CXTXXKXZRITJQH-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)C.C=O |
| Molecular Formula | C5H10O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.133 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 40.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 A A A A C A S A g A I C A A A A A A A I A I A Q g A A A A A A A A A A A A A E 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 A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 102.068 |
| Exact Mass | 102.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2+ | 0.7397 |
| P-glycoprotein Substrate | Non-substrate | 0.7894 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6609 |
| Non-inhibitor | 0.9097 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9354 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7036 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8858 |
| CYP450 2D6 Substrate | Non-substrate | 0.8924 |
| CYP450 3A4 Substrate | Non-substrate | 0.7181 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7529 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9034 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9216 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8665 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9086 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9298 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9210 |
| Non-inhibitor | 0.9541 | |
| AMES Toxicity | Non AMES toxic | 0.8998 |
| Carcinogens | Carcinogens | 0.7744 |
| Fish Toxicity | High FHMT | 0.5482 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5423 |
| Honey Bee Toxicity | High HBT | 0.7318 |
| Biodegradation | Ready biodegradable | 0.9241 |
| Acute Oral Toxicity | III | 0.5467 |
| Carcinogenicity (Three-class) | Non-required | 0.6874 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0367 | LogS |
| Caco-2 Permeability | 1.3620 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9142 | LD50, mol/kg |
| Fish Toxicity | 2.3814 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0675 | pIGC50, ug/L |
From admetSAR