PROPANOIC ACID, 3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYL-, COMPD. WITH 1,1',1''-NITRILOTRIS[2-PROPANOL](1:1)
General Information
| Mainterm | PROPANOIC ACID, 3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYL-, COMPD. WITH 1,1',1''-NITRILOTRIS[2-PROPANOL](1:1) |
| CAS Reg.No.(or other ID) | 221281-21-6 |
| Regnum |
178.3725 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 119058021 |
| IUPAC Name | 1-[bis(2-hydroxypropyl)amino]propan-2-ol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid |
| InChI | InChI=1S/C9H21NO3.C5H10O4/c1-7(11)4-10(5-8(2)12)6-9(3)13;1-5(2-6,3-7)4(8)9/h7-9,11-13H,4-6H2,1-3H3;6-7H,2-3H2,1H3,(H,8,9) |
| InChI Key | BFBKTYXQTMKYOQ-UHFFFAOYSA-N |
| Canonical SMILES | CC(CN(CC(C)O)CC(C)O)O.CC(CO)(CO)C(=O)O |
| Molecular Formula | C14H31NO7 |
| Wikipedia | triisopropanolamine dimethylolpropionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 325.402 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Complexity | 214.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y O 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 A C A A A D h T h g A Y C C A M A A g A I A A C Q C A A A A A A A A A A A A A E I A A A C E A Q A A A A E Q A A B I 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 | 142.0 |
| Monoisotopic Mass | 325.21 |
| Exact Mass | 325.21 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.5946 |
| Human Intestinal Absorption | HIA+ | 0.6288 |
| Caco-2 Permeability | Caco2- | 0.5680 |
| P-glycoprotein Substrate | Substrate | 0.5212 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8840 |
| Non-inhibitor | 0.7193 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9232 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6156 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8342 |
| CYP450 2D6 Substrate | Non-substrate | 0.8432 |
| CYP450 3A4 Substrate | Non-substrate | 0.5689 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8837 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8964 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8784 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8497 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8202 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9120 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9738 |
| Non-inhibitor | 0.8868 | |
| AMES Toxicity | Non AMES toxic | 0.8618 |
| Carcinogens | Non-carcinogens | 0.6532 |
| Fish Toxicity | Low FHMT | 0.9717 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9694 |
| Honey Bee Toxicity | High HBT | 0.5136 |
| Biodegradation | Not ready biodegradable | 0.7691 |
| Acute Oral Toxicity | III | 0.7308 |
| Carcinogenicity (Three-class) | Non-required | 0.6194 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0010 | LogS |
| Caco-2 Permeability | 0.4465 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0176 | LD50, mol/kg |
| Fish Toxicity | 2.9070 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9222 | pIGC50, ug/L |
From admetSAR