4-((4,6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL
General Information
Mainterm | 4-((4,6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL |
CAS Reg.No.(or other ID) | 991-84-4 |
Regnum |
175.105 178.2010 176.180 177.2600 175.125 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 70431 |
IUPAC Name | 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-ditert-butylphenol |
InChI | InChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37) |
InChI Key | QRLSTWVLSWCGBT-UHFFFAOYSA-N |
Canonical SMILES | CCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)SCCCCCCCC |
Molecular Formula | C33H56N4OS2 |
Wikipedia | 4-((4,6-bis(octylthio)-1,3,5-triazin-2-yl)amino)-2,6-bis(1,1-dimethylethyl)-phenol |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 588.958 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 7 |
Rotatable Bond Count | 20 |
Complexity | 603.0 |
CACTVS Substructure Key Fingerprint | A A A D c f B / o A B g A A A A A A A A A A A A A A A A A A A A A A A 8 Q A A A A A A A A A A B w A A A H g Q Q C A A A D g y F 2 A C z 1 o b I E g i g A i R C Z A C C U A l h I p A B i A A E b I i I L i L i m Z O E c A h s 0 B N I 2 C e w w O A P g E A C Q A A I A A A A g A S A A B A A A A A A A A A A A A = = |
Topological Polar Surface Area | 122.0 |
Monoisotopic Mass | 588.39 |
Exact Mass | 588.39 |
XLogP3 | None |
XLogP3-AA | 13.4 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 40 |
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+ | 0.7416 |
Human Intestinal Absorption | HIA+ | 0.9134 |
Caco-2 Permeability | Caco2- | 0.5272 |
P-glycoprotein Substrate | Substrate | 0.6410 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7668 |
Inhibitor | 0.6268 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.7005 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6383 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8040 |
CYP450 2D6 Substrate | Non-substrate | 0.7669 |
CYP450 3A4 Substrate | Non-substrate | 0.5281 |
CYP450 1A2 Inhibitor | Inhibitor | 0.5540 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.5438 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.7380 |
CYP450 2C19 Inhibitor | Inhibitor | 0.6212 |
CYP450 3A4 Inhibitor | Inhibitor | 0.5880 |
CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7175 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8858 |
Non-inhibitor | 0.5284 | |
AMES Toxicity | Non AMES toxic | 0.6941 |
Carcinogens | Non-carcinogens | 0.8909 |
Fish Toxicity | High FHMT | 0.9866 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9899 |
Honey Bee Toxicity | Low HBT | 0.6655 |
Biodegradation | Not ready biodegradable | 1.0000 |
Acute Oral Toxicity | III | 0.6637 |
Carcinogenicity (Three-class) | Non-required | 0.4980 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -4.3542 | LogS |
Caco-2 Permeability | 1.3702 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.4773 | LD50, mol/kg |
Fish Toxicity | 1.0748 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 1.1885 | 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 heteromonocyclic compounds |
Substituents | Phenylpropane - Aminophenol - P-aminophenol - Alkyl-2-thio-s-triazine - Aryl thioether - Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - Phenol - Alkylarylthioether - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Secondary amine - Thioether - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire