C.I. PIGMENT YELLOW 181
General Information
| Mainterm | C.I. PIGMENT YELLOW 181 |
| CAS Reg.No.(or other ID) | 74441-05-7 |
| Regnum |
178.3297 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 166444 |
| IUPAC Name | 4-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzamide |
| InChI | InChI=1S/C25H21N7O5/c1-13(33)21(24(36)28-18-10-11-19-20(12-18)30-25(37)29-19)32-31-17-8-4-15(5-9-17)23(35)27-16-6-2-14(3-7-16)22(26)34/h2-12,21H,1H3,(H2,26,34)(H,27,35)(H,28,36)(H2,29,30,37) |
| InChI Key | PXMLTVJEYHGPEH-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)N |
| Molecular Formula | C25H21N7O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 499.487 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 8 |
| Complexity | 924.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 u A A A A A A A A A A A A A A A A A A A A W A A A A A w Y M A A A A A A A F g B U A A A H g A Y A A A A D C z B m A Q z w I L A A A C K A q V S U A C C A A A l A g A I i A G A d M i I Y D r I 1 d G U I Q h o l A L I y a c Y i Q C e C A C A A A Q A A C A Q A Q A A C A A A Q A A A A A A A A A = = |
| Topological Polar Surface Area | 184.0 |
| Monoisotopic Mass | 499.16 |
| Exact Mass | 499.16 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.8871 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2- | 0.6314 |
| P-glycoprotein Substrate | Non-substrate | 0.5253 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8892 |
| Non-inhibitor | 0.9715 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9023 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5070 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7545 |
| CYP450 2D6 Substrate | Non-substrate | 0.8254 |
| CYP450 3A4 Substrate | Non-substrate | 0.6126 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6126 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8190 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8695 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8218 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8344 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8941 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9124 |
| Non-inhibitor | 0.8590 | |
| AMES Toxicity | Non AMES toxic | 0.5925 |
| Carcinogens | Non-carcinogens | 0.7993 |
| Fish Toxicity | High FHMT | 0.9620 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9845 |
| Honey Bee Toxicity | Low HBT | 0.7949 |
| Biodegradation | Not ready biodegradable | 0.9884 |
| Acute Oral Toxicity | III | 0.7005 |
| Carcinogenicity (Three-class) | Non-required | 0.5165 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9562 | LogS |
| Caco-2 Permeability | 0.2632 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3545 | LD50, mol/kg |
| Fish Toxicity | 1.6223 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3980 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Aromatic anilides |
| Direct Parent | Benzanilides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzanilide - Alpha-amino acid amide - Alpha-amino acid or derivatives - Benzamide - Benzimidazole - Benzoic acid or derivatives - Benzoyl - N-arylamide - Fatty amide - 1,3-dicarbonyl compound - Fatty acyl - Imidazole - Azole - Heteroaromatic compound - Urea - Secondary carboxylic acid amide - Primary carboxylic acid amide - Azo compound - Ketone - Carboxamide group - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
From ClassyFire