N,N-BIS(2-HYDROXYETHYL)ALKYL(C13-C15)AMINE
General Information
| Mainterm | N,N-BIS(2-HYDROXYETHYL)ALKYL(C13-C15)AMINE |
| CAS Reg.No.(or other ID) | 70955-14-5 |
| Regnum |
178.3130 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 93411 |
| IUPAC Name | 13-ethoxytridecan-1-amine |
| InChI | InChI=1S/C15H33NO/c1-2-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16/h2-16H2,1H3 |
| InChI Key | WDUHHNYXTSHFFU-UHFFFAOYSA-N |
| Canonical SMILES | CCOCCCCCCCCCCCCCN |
| Molecular Formula | C15H33NO |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 243.435 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 14 |
| Complexity | 128.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B y 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 A A A A A A A A A A A A A A A A A H g A Q A A A A C A D h g A Y C A A B A B A A A A A A A A A A A A A A A A A A A A I A A A A A A A A I A g A A C A A A E E A A A A A G Q w K 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 | 35.2 |
| Monoisotopic Mass | 243.256 |
| Exact Mass | 243.256 |
| XLogP3 | None |
| XLogP3-AA | 4.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9641 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.6597 |
| P-glycoprotein Substrate | Substrate | 0.5850 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7657 |
| Non-inhibitor | 0.9405 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6330 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9492 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8816 |
| CYP450 2D6 Substrate | Non-substrate | 0.6225 |
| CYP450 3A4 Substrate | Non-substrate | 0.7362 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7987 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9263 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8908 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9164 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9402 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9254 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5696 |
| Non-inhibitor | 0.5436 | |
| AMES Toxicity | Non AMES toxic | 0.9228 |
| Carcinogens | Non-carcinogens | 0.5638 |
| Fish Toxicity | Low FHMT | 0.6338 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8943 |
| Honey Bee Toxicity | High HBT | 0.5126 |
| Biodegradation | Not ready biodegradable | 0.5060 |
| Acute Oral Toxicity | III | 0.6215 |
| Carcinogenicity (Three-class) | Non-required | 0.6248 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0735 | LogS |
| Caco-2 Permeability | 1.1079 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3927 | LD50, mol/kg |
| Fish Toxicity | 2.0202 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2715 | pIGC50, ug/L |
From admetSAR