DECAHYDRONAPHTHALENE
General Information
| Mainterm | DECAHYDRONAPHTHALENE |
| CAS Reg.No.(or other ID) | 91-17-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7044 |
| IUPAC Name | 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene |
| InChI | InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2 |
| InChI Key | NNBZCPXTIHJBJL-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC2CCCCC2C1 |
| Molecular Formula | C10H18 |
| Wikipedia | decalin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.254 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 80.6 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A G A A A A A A A D Q C 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 A A A A A A A A A A A A I A A A A A A A A A A A A A A A E A g I A O g A A A A A A A A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 138.141 |
| Exact Mass | 138.141 |
| XLogP3 | None |
| XLogP3-AA | 4.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9653 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.7502 |
| P-glycoprotein Substrate | Non-substrate | 0.7352 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8918 |
| Non-inhibitor | 0.7379 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7260 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7027 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8335 |
| CYP450 2D6 Substrate | Non-substrate | 0.7976 |
| CYP450 3A4 Substrate | Non-substrate | 0.7482 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6484 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8849 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9542 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9020 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9522 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6013 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7932 |
| Non-inhibitor | 0.8402 | |
| AMES Toxicity | Non AMES toxic | 0.7473 |
| Carcinogens | Non-carcinogens | 0.8148 |
| Fish Toxicity | High FHMT | 0.9389 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9801 |
| Honey Bee Toxicity | High HBT | 0.7861 |
| Biodegradation | Not ready biodegradable | 0.8890 |
| Acute Oral Toxicity | III | 0.8270 |
| Carcinogenicity (Three-class) | Non-required | 0.4429 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.2521 | LogS |
| Caco-2 Permeability | 1.6977 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4898 | LD50, mol/kg |
| Fish Toxicity | 0.1021 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5740 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Polycyclic hydrocarbons |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Polycyclic hydrocarbons |
| Alternative Parents |
|
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Polycyclic hydrocarbon - Saturated hydrocarbon - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. |
From ClassyFire