4-TERT-BUTYL-O-THIOCRESOL
General Information
| Mainterm | 4-TERT-BUTYL-O-THIOCRESOL |
| CAS Reg.No.(or other ID) | 15570-10-2 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 84988 |
| IUPAC Name | 4-tert-butyl-2-methylbenzenethiol |
| InChI | InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3 |
| InChI Key | DUZJXKYBSMFDIU-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CC(=C1)C(C)(C)C)S |
| Molecular Formula | C11H16S |
| Wikipedia | 4-tert-butyl-O-thiocresol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.309 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 146.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A 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 A Q A A A A A D g C A W A A y A Y A A A A S A A i B C A A A C A A 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 M A P k A A C A A A E A A A g A A Q A A A g A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 180.097 |
| Exact Mass | 180.097 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9865 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2+ | 0.7145 |
| P-glycoprotein Substrate | Non-substrate | 0.7465 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8550 |
| Non-inhibitor | 0.9378 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8876 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4985 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7381 |
| CYP450 2D6 Substrate | Non-substrate | 0.7689 |
| CYP450 3A4 Substrate | Non-substrate | 0.6123 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6783 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6895 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9059 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6900 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7618 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7359 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9936 |
| Non-inhibitor | 0.8912 | |
| AMES Toxicity | Non AMES toxic | 0.9248 |
| Carcinogens | Non-carcinogens | 0.5941 |
| Fish Toxicity | High FHMT | 0.9584 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8409 |
| Honey Bee Toxicity | High HBT | 0.8198 |
| Biodegradation | Not ready biodegradable | 0.9938 |
| Acute Oral Toxicity | III | 0.8036 |
| Carcinogenicity (Three-class) | Non-required | 0.4886 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7821 | LogS |
| Caco-2 Permeability | 2.0636 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8534 | LD50, mol/kg |
| Fish Toxicity | 0.2013 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3264 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Thiophenol - Toluene - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire