RETENE
General Information
| Mainterm | RETENE |
| CAS Reg.No.(or other ID) | 483-65-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10222 |
| IUPAC Name | 1-methyl-7-propan-2-ylphenanthrene |
| InChI | InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3 |
| InChI Key | NXLOLUFNDSBYTP-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC2=C1C=CC3=C2C=CC(=C3)C(C)C |
| Molecular Formula | C18H18 |
| Wikipedia | retene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 234.342 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 280.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 M A A A A A A A A D B V A A A G A A A A A A A D Q 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 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 | 0.0 |
| Monoisotopic Mass | 234.141 |
| Exact Mass | 234.141 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9648 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8213 |
| P-glycoprotein Substrate | Non-substrate | 0.6494 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8214 |
| Non-inhibitor | 0.8842 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8579 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7670 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7713 |
| CYP450 2D6 Substrate | Non-substrate | 0.8134 |
| CYP450 3A4 Substrate | Non-substrate | 0.5972 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5154 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9295 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8897 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9009 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9012 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5778 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9535 |
| Non-inhibitor | 0.8181 | |
| AMES Toxicity | AMES toxic | 0.6699 |
| Carcinogens | Non-carcinogens | 0.5964 |
| Fish Toxicity | High FHMT | 0.9735 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9958 |
| Honey Bee Toxicity | High HBT | 0.8038 |
| Biodegradation | Not ready biodegradable | 0.9452 |
| Acute Oral Toxicity | III | 0.6374 |
| Carcinogenicity (Three-class) | Warning | 0.4543 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.9594 | LogS |
| Caco-2 Permeability | 1.9708 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9674 | LD50, mol/kg |
| Fish Toxicity | 0.0491 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8994 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Diterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Diterpenoid - Abietane diterpenoid - Phenanthrene - Naphthalene - Benzenoid - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
From ClassyFire