MORPHOLINE
General Information
| Mainterm | MORPHOLINE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 110-91-8 |
| Regnum |
175.105 176.180 176.210 178.3300 173.310 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8083 |
| IUPAC Name | morpholine |
| InChI | InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2 |
| InChI Key | YNAVUWVOSKDBBP-UHFFFAOYSA-N |
| Canonical SMILES | C1COCCN1 |
| Molecular Formula | C4H9NO |
| Wikipedia | morpholine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 87.122 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 34.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i I 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 s A A A A A A A A A A A A A A A A H g A Q A A A A A A D h g A Y A A A L A B A A A A A A A A A A A A A A A A A A A A I A I A A A C A A A A A A A D A A A A E A C Q 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 | 21.3 |
| Monoisotopic Mass | 87.068 |
| Exact Mass | 87.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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 | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9753 |
| Human Intestinal Absorption | HIA+ | 0.9850 |
| Caco-2 Permeability | Caco2+ | 0.6342 |
| P-glycoprotein Substrate | Non-substrate | 0.5086 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9693 |
| Non-inhibitor | 0.9936 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5935 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8622 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8983 |
| CYP450 2D6 Substrate | Non-substrate | 0.7311 |
| CYP450 3A4 Substrate | Non-substrate | 0.7882 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8450 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9512 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8719 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9202 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9833 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9724 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.6759 |
| Non-inhibitor | 0.9262 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9292 |
| Fish Toxicity | Low FHMT | 0.9712 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9014 |
| Honey Bee Toxicity | Low HBT | 0.6362 |
| Biodegradation | Not ready biodegradable | 0.7803 |
| Acute Oral Toxicity | III | 0.7819 |
| Carcinogenicity (Three-class) | Non-required | 0.6363 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.9976 | LogS |
| Caco-2 Permeability | 1.5590 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8105 | LD50, mol/kg |
| Fish Toxicity | 3.3914 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6598 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxazinanes |
| Subclass | Morpholines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Morpholines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Morpholine - Oxacycle - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively. |
From ClassyFire