2((2-AMINOETHYL)AMINO)ETHANOL-STEARIC ACID-UREA REACTION PRODUCT
General Information
| Mainterm | 2((2-AMINOETHYL)AMINO)ETHANOL-STEARIC ACID-UREA REACTION PRODUCT |
| CAS Reg.No.(or other ID) | 68412-14-6 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 163228 |
| IUPAC Name | 2-(2-aminoethylamino)ethanol;octadecanoic acid;urea |
| InChI | InChI=1S/C18H36O2.C4H12N2O.CH4N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-2-6-3-4-7;2-1(3)4/h2-17H2,1H3,(H,19,20);6-7H,1-5H2;(H4,2,3,4) |
| InChI Key | NSDUCABVIZJQPD-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)O.C(CNCCO)N.C(=O)(N)N |
| Molecular Formula | C23H52N4O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 448.693 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 20 |
| Complexity | 264.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 7 u 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 A D h g A Y D C A L A A g A I A A C Q G A A A A A A A A A A A A I E I A A A C U B I A A A A Q Q A A E E A C Q 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 | 165.0 |
| Monoisotopic Mass | 448.399 |
| Exact Mass | 448.399 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5149 |
| Human Intestinal Absorption | HIA+ | 0.7211 |
| Caco-2 Permeability | Caco2- | 0.6931 |
| P-glycoprotein Substrate | Substrate | 0.8147 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8997 |
| Non-inhibitor | 0.9953 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9408 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5239 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7977 |
| CYP450 2D6 Substrate | Non-substrate | 0.7905 |
| CYP450 3A4 Substrate | Non-substrate | 0.7593 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8295 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8371 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8991 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8354 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8168 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9857 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9095 |
| Non-inhibitor | 0.9088 | |
| AMES Toxicity | Non AMES toxic | 0.8815 |
| Carcinogens | Non-carcinogens | 0.8797 |
| Fish Toxicity | High FHMT | 0.7017 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8643 |
| Honey Bee Toxicity | Low HBT | 0.8063 |
| Biodegradation | Ready biodegradable | 0.8274 |
| Acute Oral Toxicity | III | 0.7217 |
| Carcinogenicity (Three-class) | Non-required | 0.5994 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6487 | LogS |
| Caco-2 Permeability | -0.1661 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1777 | LD50, mol/kg |
| Fish Toxicity | 2.2661 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1039 | pIGC50, ug/L |
From admetSAR