C.I. PIGMENT YELLOW 180
General Information
| Mainterm | C.I. PIGMENT YELLOW 180 |
| CAS Reg.No.(or other ID) | 77804-81-0 |
| Regnum |
178.3297 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 166497 |
| IUPAC Name | 2-[[2-[2-[2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]phenoxy]ethoxy]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide |
| InChI | InChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52) |
| InChI Key | PUNNQKXGKNOLTB-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=CC=C3OCCOC4=CC=CC=C4N=NC(C(=O)C)C(=O)NC5=CC6=C(C=C5)NC(=O)N6 |
| Molecular Formula | C36H32N10O8 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 732.714 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 15 |
| Complexity | 1360.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B / / A A A A A A A A A A A A A A A A A A A A W L A A A A w Y M G A A A A A A F g B V A A A H g A Y A A A A C C z h k A Y z x o L A B A C K A K V S U A C C C A A h I g A I i A G H f I i P Z j r M 8 d u X O C j s 1 B P K 6 C e Q Q A A A A A C A A A Q A E C A A A Q A A C A A g Q A A A A A A A A A = = |
| Topological Polar Surface Area | 243.0 |
| Monoisotopic Mass | 732.24 |
| Exact Mass | 732.24 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 54 |
| 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+ | 0.5323 |
| Human Intestinal Absorption | HIA+ | 0.9572 |
| Caco-2 Permeability | Caco2- | 0.6661 |
| P-glycoprotein Substrate | Substrate | 0.5934 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6508 |
| Non-inhibitor | 0.8637 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8489 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6761 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7087 |
| CYP450 2D6 Substrate | Non-substrate | 0.8384 |
| CYP450 3A4 Substrate | Substrate | 0.5435 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5421 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7211 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9297 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6870 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8836 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6778 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7922 |
| Inhibitor | 0.5000 | |
| AMES Toxicity | AMES toxic | 0.5594 |
| Carcinogens | Non-carcinogens | 0.8252 |
| Fish Toxicity | High FHMT | 0.9812 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9952 |
| Honey Bee Toxicity | Low HBT | 0.7921 |
| Biodegradation | Not ready biodegradable | 0.9963 |
| Acute Oral Toxicity | III | 0.6777 |
| Carcinogenicity (Three-class) | Non-required | 0.5635 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3532 | LogS |
| Caco-2 Permeability | 0.3829 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3503 | LD50, mol/kg |
| Fish Toxicity | 1.2041 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5781 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid amide - Benzimidazole - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Azole - Heteroaromatic compound - Imidazole - Azo compound - Carboxamide group - Ketone - Secondary carboxylic acid amide - Urea - Organoheterocyclic compound - Azacycle - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
From ClassyFire