[1,1'-Biphenyl]-4,4'-diol
General Information
| Mainterm | [1,1'-Biphenyl]-4,4'-diol |
| CAS Reg.No.(or other ID) | 92-88-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7112 |
| IUPAC Name | 4-(4-hydroxyphenyl)phenol |
| InChI | InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H |
| InChI Key | VCCBEIPGXKNHFW-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C2=CC=C(C=C2)O)O |
| Molecular Formula | C12H10O2 |
| Wikipedia | 4,4'-biphenyldiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.21 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 145.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 g A A C A A A D A S A m A A w B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w P A O o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 186.068 |
| Exact Mass | 186.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6621 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8953 |
| P-glycoprotein Substrate | Non-substrate | 0.7422 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9476 |
| Non-inhibitor | 0.9128 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8593 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8750 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7761 |
| CYP450 2D6 Substrate | Non-substrate | 0.9135 |
| CYP450 3A4 Substrate | Non-substrate | 0.7052 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6410 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6215 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9697 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6789 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8455 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6940 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9229 |
| Non-inhibitor | 0.8842 | |
| AMES Toxicity | Non AMES toxic | 0.9218 |
| Carcinogens | Non-carcinogens | 0.7163 |
| Fish Toxicity | High FHMT | 0.8946 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9711 |
| Honey Bee Toxicity | High HBT | 0.7432 |
| Biodegradation | Not ready biodegradable | 0.7808 |
| Acute Oral Toxicity | III | 0.8205 |
| Carcinogenicity (Three-class) | Non-required | 0.4810 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6351 | LogS |
| Caco-2 Permeability | 1.4956 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6090 | LD50, mol/kg |
| Fish Toxicity | 1.2013 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5158 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Biphenol - Biphenyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. |
From ClassyFire