C.I. PIGMENT RED 38
General Information
| Mainterm | C.I. PIGMENT RED 38 |
| CAS Reg.No.(or other ID) | 6358-87-8 |
| Regnum |
178.3297 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 95076 |
| IUPAC Name | ethyl 4-[[2-chloro-4-[3-chloro-4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate |
| InChI | InChI=1S/C36H28Cl2N8O6/c1-3-51-35(49)31-29(33(47)45(43-31)23-11-7-5-8-12-23)41-39-27-17-15-21(19-25(27)37)22-16-18-28(26(38)20-22)40-42-30-32(36(50)52-4-2)44-46(34(30)48)24-13-9-6-10-14-24/h5-20,29-30H,3-4H2,1-2H3 |
| InChI Key | PLYDMIIYRWUYBP-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=CC=C5)C(=O)OCC)Cl)Cl)C6=CC=CC=C6 |
| Molecular Formula | C36H28Cl2N8O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 739.57 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 13 |
| Complexity | 1340.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B / + A A G A A A A A A A A A A A A A A A A A Q I A A A A w Y M G A A A A A A A A B V A A A H g I I A A A A D C r h m C Y y y I I A B A C q A y X y W A S S B A A h B w A a i A G w Z o g I Y D r B k 5 G W I A h m j A D I y A c 3 g M A O i A A A I A A A A B A Q A A B A A A A A I A A A A A A A A A = = |
| Topological Polar Surface Area | 167.0 |
| Monoisotopic Mass | 738.151 |
| Exact Mass | 738.151 |
| XLogP3 | None |
| XLogP3-AA | 8.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 52 |
| 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+ | 0.8471 |
| Human Intestinal Absorption | HIA+ | 0.9819 |
| Caco-2 Permeability | Caco2- | 0.5363 |
| P-glycoprotein Substrate | Non-substrate | 0.6627 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7041 |
| Non-inhibitor | 0.7816 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8351 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7925 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6652 |
| CYP450 2D6 Substrate | Non-substrate | 0.8699 |
| CYP450 3A4 Substrate | Substrate | 0.6097 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5397 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8445 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9400 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8500 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7564 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8055 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9888 |
| Non-inhibitor | 0.7603 | |
| AMES Toxicity | Non AMES toxic | 0.5562 |
| Carcinogens | Non-carcinogens | 0.5137 |
| Fish Toxicity | High FHMT | 0.9995 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9881 |
| Honey Bee Toxicity | Low HBT | 0.9044 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7261 |
| Carcinogenicity (Three-class) | Non-required | 0.5460 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5146 | LogS |
| Caco-2 Permeability | 0.8601 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3020 | LD50, mol/kg |
| Fish Toxicity | 0.8546 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9589 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Benzidines |
| Direct Parent | 3,3'-disubstituted benzidines |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3,3'-disubstituted benzidine - Polychlorinated biphenyl - Chlorinated biphenyl - Phenylpyrazole - Alpha-amino acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Pyrazolinone - Pyrazoline - Azo compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions. |
From ClassyFire