Naphthalene, hexadecyl-
General Information
| Mainterm | Naphthalene, hexadecyl- |
| CAS Reg.No.(or other ID) | 56388-47-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 91831 |
| IUPAC Name | 1-hexadecylnaphthalene |
| InChI | InChI=1S/C26H40/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-21-18-22-25-20-16-17-23-26(24)25/h16-18,20-23H,2-15,19H2,1H3 |
| InChI Key | IJAFYYIBMJSQLI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCC1=CC=CC2=CC=CC=C21 |
| Molecular Formula | C26H40 |
| Wikipedia | 1-hexadecylnaphthalene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 352.606 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 15 |
| Complexity | 307.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 w Y A A A A A A A A A D B U A A A G A A A A A A A D A C A G A A y A M A A A A C A A i B C A A A C A A A g A A A I i A A 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 O g A A C A A A Q A A A A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 352.313 |
| Exact Mass | 352.313 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| 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+ | 0.9774 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7959 |
| P-glycoprotein Substrate | Substrate | 0.5365 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6417 |
| Inhibitor | 0.6608 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7287 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5629 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7775 |
| CYP450 2D6 Substrate | Non-substrate | 0.7300 |
| CYP450 3A4 Substrate | Non-substrate | 0.6610 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6389 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8599 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8908 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7301 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9182 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6332 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7447 |
| Inhibitor | 0.5407 | |
| AMES Toxicity | Non AMES toxic | 0.8652 |
| Carcinogens | Non-carcinogens | 0.7850 |
| Fish Toxicity | High FHMT | 0.9973 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.6813 |
| Biodegradation | Not ready biodegradable | 0.8956 |
| Acute Oral Toxicity | III | 0.6282 |
| Carcinogenicity (Three-class) | Non-required | 0.4440 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -6.8737 | LogS |
| Caco-2 Permeability | 1.6019 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4725 | LD50, mol/kg |
| Fish Toxicity | -1.3185 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.7564 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
From ClassyFire