MONOISOPROPANOLAMINE STEARATE
General Information
| Mainterm | MONOISOPROPANOLAMINE STEARATE |
| CAS Reg.No.(or other ID) | 10042-65-6 |
| Regnum |
176.180 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165799 |
| IUPAC Name | 1-aminopropan-2-ol;octadecanoic acid |
| InChI | InChI=1S/C18H36O2.C3H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h2-17H2,1H3,(H,19,20);3,5H,2,4H2,1H3 |
| InChI Key | TUSQGJPKLFNBCZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)O.CC(CN)O |
| Molecular Formula | C21H45NO3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 359.595 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 17 |
| Complexity | 224.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 6 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 H g A Q C A A A C B T h g A Y C C A B A A g A I A A C Q C A A A A A A A A A A A A I E A A A A C E B I A A A A A Q A A E E A A A A A G I y K 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 = = |
| Topological Polar Surface Area | 83.6 |
| Monoisotopic Mass | 359.34 |
| Exact Mass | 359.34 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.6152 |
| Human Intestinal Absorption | HIA+ | 0.9790 |
| Caco-2 Permeability | Caco2- | 0.6019 |
| P-glycoprotein Substrate | Substrate | 0.5636 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9598 |
| Non-inhibitor | 0.8466 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9264 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5603 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8941 |
| CYP450 2D6 Substrate | Non-substrate | 0.7511 |
| CYP450 3A4 Substrate | Non-substrate | 0.7069 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6490 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8820 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8108 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9119 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8562 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9485 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9431 |
| Non-inhibitor | 0.7745 | |
| AMES Toxicity | Non AMES toxic | 0.9630 |
| Carcinogens | Non-carcinogens | 0.7662 |
| Fish Toxicity | High FHMT | 0.6356 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9780 |
| Honey Bee Toxicity | Low HBT | 0.5770 |
| Biodegradation | Ready biodegradable | 0.8936 |
| Acute Oral Toxicity | III | 0.6738 |
| Carcinogenicity (Three-class) | Non-required | 0.6690 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2415 | LogS |
| Caco-2 Permeability | 0.3072 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6335 | LD50, mol/kg |
| Fish Toxicity | 2.1786 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1943 | pIGC50, ug/L |
From admetSAR