PEANUT OIL, HYDROGENATED
General Information
| Mainterm | PEANUT OIL, HYDROGENATED |
| CAS Reg.No.(or other ID) | 68425-36-5 |
| Regnum |
177.2800 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 122222 |
| IUPAC Name | (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide |
| InChI | InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1 |
| InChI Key | UEVAHGMTRWGMTB-JBXUNAHCSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N |
| Molecular Formula | C30H45N9O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 611.748 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 19 |
| Complexity | 932.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 7 + 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 H g A Q C A A A D C z B m A Q x B o L A A g C o A i F S N A A C A A E g I A A I i I G O C I g I Z j K C k T O U c A A k 1 h G I m A e Y y a C O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 267.0 |
| Monoisotopic Mass | 611.354 |
| Exact Mass | 611.354 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Defined Atom Stereocenter Count | 4 |
| 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- | 0.5435 |
| Human Intestinal Absorption | HIA+ | 0.8030 |
| Caco-2 Permeability | Caco2- | 0.8730 |
| P-glycoprotein Substrate | Substrate | 0.8328 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9606 |
| Non-inhibitor | 0.8994 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6419 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8233 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7649 |
| CYP450 2D6 Substrate | Non-substrate | 0.7475 |
| CYP450 3A4 Substrate | Non-substrate | 0.6552 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8781 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8558 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8599 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7916 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7129 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9555 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9107 |
| Non-inhibitor | 0.7070 | |
| AMES Toxicity | Non AMES toxic | 0.6767 |
| Carcinogens | Non-carcinogens | 0.9160 |
| Fish Toxicity | High FHMT | 0.7179 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8282 |
| Honey Bee Toxicity | Low HBT | 0.7755 |
| Biodegradation | Not ready biodegradable | 0.8488 |
| Acute Oral Toxicity | III | 0.6742 |
| Carcinogenicity (Three-class) | Non-required | 0.6536 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3736 | LogS |
| Caco-2 Permeability | -0.7855 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2035 | LD50, mol/kg |
| Fish Toxicity | 1.6856 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0698 | 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 | Peptides |
| Direct Parent | Oligopeptides |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - N-acyl-amine - Fatty acyl - Fatty amide - Benzenoid - Monocyclic benzene moiety - Guanidine - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
From ClassyFire