2-HYDROXY-4-ISOOCTOXYBENZOPHENONE
General Information
| Mainterm | 2-HYDROXY-4-ISOOCTOXYBENZOPHENONE |
| CAS Reg.No.(or other ID) | 33059-05-1 |
| Regnum |
178.2010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 118393 |
| IUPAC Name | [2-hydroxy-4-(6-methylheptoxy)phenyl]-phenylmethanone |
| InChI | InChI=1S/C21H26O3/c1-16(2)9-5-4-8-14-24-18-12-13-19(20(22)15-18)21(23)17-10-6-3-7-11-17/h3,6-7,10-13,15-16,22H,4-5,8-9,14H2,1-2H3 |
| InChI Key | HLVLKTYUBIGFFB-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O |
| Molecular Formula | C21H26O3 |
| Wikipedia | 2-hydroxy-4-isooctoxybenzophenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 326.436 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Complexity | 360.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 Q S g m A I y B o A A B g C I A q B S A A A C C A A k I A A I i A E G C M g M J z a G N R q C e W C l 4 B U I u Y e I 7 O z O I A A A C A A I A A B A A A A Q A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 326.188 |
| Exact Mass | 326.188 |
| XLogP3 | None |
| XLogP3-AA | 6.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.8730 |
| Human Intestinal Absorption | HIA+ | 0.9975 |
| Caco-2 Permeability | Caco2+ | 0.8566 |
| P-glycoprotein Substrate | Substrate | 0.5855 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6191 |
| Inhibitor | 0.6482 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6683 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9548 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7645 |
| CYP450 2D6 Substrate | Non-substrate | 0.7953 |
| CYP450 3A4 Substrate | Substrate | 0.6046 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8886 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8570 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7435 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7694 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6712 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8652 |
| Non-inhibitor | 0.5468 | |
| AMES Toxicity | Non AMES toxic | 0.8931 |
| Carcinogens | Non-carcinogens | 0.8393 |
| Fish Toxicity | High FHMT | 0.9944 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.6704 |
| Biodegradation | Not ready biodegradable | 0.8656 |
| Acute Oral Toxicity | III | 0.4940 |
| Carcinogenicity (Three-class) | Non-required | 0.6710 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8898 | LogS |
| Caco-2 Permeability | 1.5283 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6326 | LD50, mol/kg |
| Fish Toxicity | -0.5610 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.4968 | pIGC50, ug/L |
From admetSAR