1,3-PROPANEDIYL BIS(4-AMINOBENZOATE)
General Information
| Mainterm | 1,3-PROPANEDIYL BIS(4-AMINOBENZOATE) |
| CAS Reg.No.(or other ID) | 57609-64-0 |
| Regnum |
177.1680 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 93312 |
| IUPAC Name | 3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate |
| InChI | InChI=1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2 |
| InChI Key | YPACMOORZSDQDQ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C(=O)OCCCOC(=O)C2=CC=C(C=C2)N)N |
| Molecular Formula | C17H18N2O4 |
| Wikipedia | 1,3-propanediol bis(4-aminobenzoate) |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 314.341 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Complexity | 350.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 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 w Y A A A A A A A A A A B Q A A A H g A Q A A A A D A i h m A I w y I B A B A C I A i T S S A C C A A A k A g A I i A E A b M g I J j K A t Z m C M Q B l 0 A E I 6 Y e Y 2 S G e C A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 105.0 |
| Monoisotopic Mass | 314.127 |
| Exact Mass | 314.127 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.9413 |
| Human Intestinal Absorption | HIA+ | 0.5483 |
| Caco-2 Permeability | Caco2- | 0.5812 |
| P-glycoprotein Substrate | Non-substrate | 0.6964 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7943 |
| Non-inhibitor | 0.8643 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7841 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7532 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8766 |
| CYP450 2D6 Substrate | Non-substrate | 0.8939 |
| CYP450 3A4 Substrate | Non-substrate | 0.7513 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6432 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5083 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7443 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5404 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5168 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5344 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9566 |
| Non-inhibitor | 0.8802 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7293 |
| Fish Toxicity | High FHMT | 0.8949 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9736 |
| Honey Bee Toxicity | Low HBT | 0.8032 |
| Biodegradation | Not ready biodegradable | 0.7838 |
| Acute Oral Toxicity | III | 0.5536 |
| Carcinogenicity (Three-class) | Non-required | 0.4797 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0782 | LogS |
| Caco-2 Permeability | 0.6272 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6882 | LD50, mol/kg |
| Fish Toxicity | 0.3289 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9298 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Dicarboxylic acid or derivatives - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire