TERPHENYL, HYDROGENATED
General Information
| Mainterm | TERPHENYL, HYDROGENATED |
| CAS Reg.No.(or other ID) | 61788-32-7 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22833340 |
| IUPAC Name | 1-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-ylbenzene |
| InChI | InChI=1S/C18H22/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3,5,9,11-16H,2,4,6-8,10H2 |
| InChI Key | TVBYFUMVFJKKNJ-UHFFFAOYSA-N |
| Canonical SMILES | C1CC=CC(C1)C2=CC=C(C=C2)C3CCC=CC3 |
| Molecular Formula | C18H22 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 238.374 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Complexity | 304.0 |
| 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 Q I A A A A A A A A A B A A A A G A A A A A A A D Q C A G A A w A I 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 A A A A A A A C A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 238.172 |
| Exact Mass | 238.172 |
| XLogP3 | None |
| XLogP3-AA | 5.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9604 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8172 |
| P-glycoprotein Substrate | Non-substrate | 0.7254 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8701 |
| Non-inhibitor | 0.6861 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7459 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6155 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7764 |
| CYP450 2D6 Substrate | Non-substrate | 0.8708 |
| CYP450 3A4 Substrate | Non-substrate | 0.7505 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5302 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8175 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9357 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8389 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9481 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7958 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8245 |
| Non-inhibitor | 0.8311 | |
| AMES Toxicity | Non AMES toxic | 0.7773 |
| Carcinogens | Non-carcinogens | 0.6942 |
| Fish Toxicity | High FHMT | 0.9973 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9997 |
| Honey Bee Toxicity | High HBT | 0.7044 |
| Biodegradation | Not ready biodegradable | 0.9163 |
| Acute Oral Toxicity | III | 0.9033 |
| Carcinogenicity (Three-class) | Non-required | 0.3798 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8961 | LogS |
| Caco-2 Permeability | 1.8660 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8671 | LD50, mol/kg |
| Fish Toxicity | -0.6543 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.9187 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Aromatic hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire