4-METHYLBIPHENYL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 4-METHYLBIPHENYL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 644-08-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12566 |
| IUPAC Name | 1-methyl-4-phenylbenzene |
| InChI | InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3 |
| InChI Key | ZZLCFHIKESPLTH-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)C2=CC=CC=C2 |
| Molecular Formula | C13H12 |
| Wikipedia | 4-methylbiphenyl |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.239 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 136.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 A B Q A A A G A A A A A A A D A C A G A A y 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 | 168.094 |
| Exact Mass | 168.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9715 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8872 |
| P-glycoprotein Substrate | Non-substrate | 0.7492 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9191 |
| Non-inhibitor | 0.9359 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8391 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6556 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7290 |
| CYP450 2D6 Substrate | Non-substrate | 0.9157 |
| CYP450 3A4 Substrate | Non-substrate | 0.7551 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5667 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8085 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9610 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8096 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9363 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6218 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9568 |
| Non-inhibitor | 0.8959 | |
| AMES Toxicity | Non AMES toxic | 0.9509 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.9689 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9988 |
| Honey Bee Toxicity | High HBT | 0.6760 |
| Biodegradation | Not ready biodegradable | 0.8371 |
| Acute Oral Toxicity | III | 0.8353 |
| Carcinogenicity (Three-class) | Warning | 0.3623 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8801 | LogS |
| Caco-2 Permeability | 1.9388 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8473 | LD50, mol/kg |
| Fish Toxicity | 0.4976 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5820 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenyls and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Biphenyl - Toluene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
From ClassyFire