Sulfonic acids, C10-C18 alkane, phenyl esters
General Information
| Mainterm | Sulfonic acids, C10-C18 alkane, phenyl esters |
| CAS Reg.No.(or other ID) | 70775-94-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 116874 |
| IUPAC Name | phenol;propane-1-sulfonic acid |
| InChI | InChI=1S/C6H6O.C3H8O3S/c7-6-4-2-1-3-5-6;1-2-3-7(4,5)6/h1-5,7H;2-3H2,1H3,(H,4,5,6) |
| InChI Key | CFODUNMLNSUYDW-UHFFFAOYSA-N |
| Canonical SMILES | CCCS(=O)(=O)O.C1=CC=C(C=C1)O |
| Molecular Formula | C9H14O4S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 218.267 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 164.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O A B 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 A A A A A A A A A A A B A A A A G g Q A C A A A C A S E 0 A C y B o A A A o K A A C B C A H B C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A 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 = = |
| Topological Polar Surface Area | 83.0 |
| Monoisotopic Mass | 218.061 |
| Exact Mass | 218.061 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8657 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2- | 0.6324 |
| P-glycoprotein Substrate | Non-substrate | 0.6766 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8404 |
| Non-inhibitor | 0.9943 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9278 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6253 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8188 |
| CYP450 2D6 Substrate | Non-substrate | 0.8168 |
| CYP450 3A4 Substrate | Non-substrate | 0.5435 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8145 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8644 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9051 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8482 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9840 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9466 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5511 |
| Non-inhibitor | 0.7077 | |
| AMES Toxicity | Non AMES toxic | 0.6950 |
| Carcinogens | Carcinogens | 0.6788 |
| Fish Toxicity | High FHMT | 0.7737 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7281 |
| Honey Bee Toxicity | High HBT | 0.7401 |
| Biodegradation | Ready biodegradable | 0.7568 |
| Acute Oral Toxicity | III | 0.7500 |
| Carcinogenicity (Three-class) | Non-required | 0.6454 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6310 | LogS |
| Caco-2 Permeability | 0.0627 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0455 | LD50, mol/kg |
| Fish Toxicity | 1.5745 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0524 | pIGC50, ug/L |
From admetSAR