2-[4,6-BIS(2,4-DIMETHYLPHENYL)-1,3,5-TRIAZIN-2-YL]-5-(OCTYLOXY)PHENOL
General Information
| Mainterm | 2-[4,6-BIS(2,4-DIMETHYLPHENYL)-1,3,5-TRIAZIN-2-YL]-5-(OCTYLOXY)PHENOL |
| CAS Reg.No.(or other ID) | 2725-22-6 |
| Regnum |
178.2010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6850826 |
| IUPAC Name | 6-[2,6-bis(2,4-dimethylphenyl)-1H-1,3,5-triazin-4-ylidene]-3-octoxycyclohexa-2,4-dien-1-one |
| InChI | InChI=1S/C33H39N3O2/c1-6-7-8-9-10-11-18-38-26-14-17-29(30(37)21-26)33-35-31(27-15-12-22(2)19-24(27)4)34-32(36-33)28-16-13-23(3)20-25(28)5/h12-17,19-21H,6-11,18H2,1-5H3,(H,34,35,36) |
| InChI Key | FJLRFPXKMBEERQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCOC1=CC(=O)C(=C2N=C(NC(=N2)C3=C(C=C(C=C3)C)C)C4=C(C=C(C=C4)C)C)C=C1 |
| Molecular Formula | C33H39N3O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 509.694 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 10 |
| Complexity | 944.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B / M 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 I E A A A A A A A A B Q A A A H g A Q A A A A D A S h m A I z A I L A B A C o A q J y Z A C C C A E g I A A J i A E g B N g I J K K A u R G G M A h k g A C I q U e Q w O A O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 63.0 |
| Monoisotopic Mass | 509.304 |
| Exact Mass | 509.304 |
| XLogP3 | None |
| XLogP3-AA | 8.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| 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+ | 0.9088 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5256 |
| P-glycoprotein Substrate | Substrate | 0.6438 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7710 |
| Inhibitor | 0.5449 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7323 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8245 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8060 |
| CYP450 2D6 Substrate | Non-substrate | 0.8151 |
| CYP450 3A4 Substrate | Substrate | 0.5715 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6025 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5171 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8663 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6320 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6934 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8195 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8514 |
| Non-inhibitor | 0.7622 | |
| AMES Toxicity | Non AMES toxic | 0.6600 |
| Carcinogens | Non-carcinogens | 0.9079 |
| Fish Toxicity | High FHMT | 0.9394 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9986 |
| Honey Bee Toxicity | Low HBT | 0.6291 |
| Biodegradation | Not ready biodegradable | 0.9188 |
| Acute Oral Toxicity | III | 0.6055 |
| Carcinogenicity (Three-class) | Non-required | 0.6091 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8639 | LogS |
| Caco-2 Permeability | 1.5404 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5153 | LD50, mol/kg |
| Fish Toxicity | 0.6686 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1061 | pIGC50, ug/L |
From admetSAR