POLYAMIDE FIBERS
General Information
| Mainterm | POLYAMIDE FIBERS |
| CAS Reg.No.(or other ID) | 63428-84-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 442021 |
| IUPAC Name | (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one |
| InChI | InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 |
| InChI Key | RRKTZKIUPZVBMF-IBTVXLQLSA-N |
| Canonical SMILES | COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC |
| Molecular Formula | C23H26N2O4 |
| Wikipedia | brucine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 394.471 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Complexity | 785.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 O 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 8 e I E A B A A A A F g B A A A A H g A A A A A A D z z h m A Y y x o M A B A C I A i V S U A C C C A A h I g A A i A E O 7 I g N J j b E 8 Z u G M C p m 5 h n K 6 A e 4 2 f O f o E A B A g A C Q A D Q g A a E C C S A A A A A A A A A A A = = |
| Topological Polar Surface Area | 51.2 |
| Monoisotopic Mass | 394.189 |
| Exact Mass | 394.189 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Defined Atom Stereocenter Count | 6 |
| 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+ | 0.9700 |
| Human Intestinal Absorption | HIA+ | 0.9837 |
| Caco-2 Permeability | Caco2+ | 0.8867 |
| P-glycoprotein Substrate | Substrate | 0.7915 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8585 |
| Non-inhibitor | 0.9216 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5577 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7403 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8932 |
| CYP450 2D6 Substrate | Non-substrate | 0.7371 |
| CYP450 3A4 Substrate | Substrate | 0.8386 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7105 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9220 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9223 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8308 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8433 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9526 |
| Non-inhibitor | 0.5582 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9054 |
| Fish Toxicity | High FHMT | 0.9325 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8957 |
| Honey Bee Toxicity | Low HBT | 0.6012 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.4746 |
| Carcinogenicity (Three-class) | Non-required | 0.5286 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1525 | LogS |
| Caco-2 Permeability | 1.3475 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.3648 | LD50, mol/kg |
| Fish Toxicity | 0.2124 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5044 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Strychnos alkaloids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Strychnos alkaloids |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Strychnan skeleton - Akuammicine-skeleton - Stemmadenine-skeleton - Carbazole - Quinolidine - Indole or derivatives - Indolizidine - Anisole - Alkyl aryl ether - Delta-lactam - Piperidinone - Aralkylamine - Piperidine - Benzenoid - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Lactam - Carboxamide group - Azacycle - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Dialkyl ether - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. |
From ClassyFire