P-TOLUENESULFONAMIDE-FORMALDEHYDE
General Information
| Mainterm | P-TOLUENESULFONAMIDE-FORMALDEHYDE |
| CAS Reg.No.(or other ID) | 25035-71-6 |
| Regnum |
177.2260 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 159985 |
| IUPAC Name | formaldehyde;4-methylbenzenesulfonamide |
| InChI | InChI=1S/C7H9NO2S.CH2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5H,1H3,(H2,8,9,10);1H2 |
| InChI Key | YEQFXLJGRXZCFU-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)S(=O)(=O)N.C=O |
| Molecular Formula | C8H11NO3S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 201.24 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 211.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y M 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 Q Q A A A D A C A W A I y A Y A A A A K I A i B C g H B C A B A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g A A O E A A A A A A A A A A g A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 85.6 |
| Monoisotopic Mass | 201.046 |
| Exact Mass | 201.046 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9787 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5316 |
| P-glycoprotein Substrate | Non-substrate | 0.8883 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9639 |
| Non-inhibitor | 0.9789 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9186 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4704 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7589 |
| CYP450 2D6 Substrate | Non-substrate | 0.8497 |
| CYP450 3A4 Substrate | Non-substrate | 0.7395 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7314 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9179 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9541 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7714 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9637 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8791 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9737 |
| Non-inhibitor | 0.9690 | |
| AMES Toxicity | Non AMES toxic | 0.8865 |
| Carcinogens | Non-carcinogens | 0.8132 |
| Fish Toxicity | High FHMT | 0.9383 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6231 |
| Honey Bee Toxicity | High HBT | 0.5071 |
| Biodegradation | Not ready biodegradable | 0.9267 |
| Acute Oral Toxicity | III | 0.7828 |
| Carcinogenicity (Three-class) | Warning | 0.4708 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8058 | LogS |
| Caco-2 Permeability | 0.9162 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0913 | LD50, mol/kg |
| Fish Toxicity | 2.2424 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1136 | pIGC50, ug/L |
From admetSAR