CASEIN
General Information
| Mainterm | CASEIN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9000-71-9 |
| Regnum |
166.110 101.4 135.110 135.140 182.90 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 73995022 |
| IUPAC Name | |
| InChI | InChI=1S/C81H125N22O39P/c1-36(2)31-50(76(132)94-43(15-24-57(87)108)71(127)101-52(34-64(120)121)78(134)98-49(81(137)138)11-7-8-30-82)99-72(128)47(19-28-61(114)115)95-77(133)51(33-63(118)119)100-73(129)48(20-29-62(116)117)97-80(136)65(37(3)104)103-75(131)44(16-25-58(88)109)92-68(124)42(14-23-56(86)107)90-67(123)41(13-22-55(85)106)91-69(125)45(17-26-59(110)111)93-70(126)46(18-27-60(112)113)96-79(135)53(35-142-143(139,140)141)102-74(130)40(12-21-54(84)105)89-66(122)39(83)32-38-9-5-4-6-10-38/h4-6,9-10,36-37,39-53,65,104H,7-8,11-35,82-83H2,1-3H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,122)(H,90,123)(H,91,125)(H,92,124)(H,93,126)(H,94,132)(H,95,133)(H,96,135)(H,97,136)(H,98,134)(H,99,128)(H,100,129)(H,101,127)(H,102,130)(H,103,131)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,137,138)(H2,139,140,141) |
| InChI Key | BECPQYXYKAMYBN-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(C(=NC(CCC(=N)O)C(=NC(CC(=O)O)C(=NC(CCCCN)C(=O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CC(=O)O)N=C(C(CCC(=O)O)N=C(C(C(C)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(COP(=O)(O)O)N=C(C(CCC(=N)O)N=C(C(CC1=CC=CC=C1)N)O)O)O)O)O)O)O)O)O)O)O)O |
| Molecular Formula | C81H125N22O39P |
| Wikipedia | casein |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 2061.98 |
| Hydrogen Bond Donor Count | 37 |
| Hydrogen Bond Acceptor Count | 61 |
| Rotatable Bond Count | 74 |
| Complexity | 4830.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B / / g I 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 A A A A A A A A A A A B A A A A H g A Q C C A A D T z h m A Y y C I J A A x C o Q i D y D I A C A A A g A A A I i I G w A I g K M D q A k R G A Y A A n k A A I i A f + 7 K A O 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 A A A A = = |
| Topological Polar Surface Area | 1110.0 |
| Monoisotopic Mass | 2060.821 |
| Exact Mass | 2060.821 |
| XLogP3 | None |
| XLogP3-AA | -7.1 |
| Compound Is Canonicalized | False |
| Formal Charge | 0 |
| Heavy Atom Count | 143 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 17 |
| 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- | 0.7590 |
| Human Intestinal Absorption | HIA- | 0.9825 |
| Caco-2 Permeability | Caco2- | 0.6820 |
| P-glycoprotein Substrate | Substrate | 0.7423 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7381 |
| Non-inhibitor | 0.9513 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9201 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7117 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7699 |
| CYP450 2D6 Substrate | Non-substrate | 0.7859 |
| CYP450 3A4 Substrate | Non-substrate | 0.5680 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8195 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8350 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8875 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7288 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8183 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9454 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9726 |
| Non-inhibitor | 0.7777 | |
| AMES Toxicity | Non AMES toxic | 0.6399 |
| Carcinogens | Non-carcinogens | 0.7712 |
| Fish Toxicity | High FHMT | 0.8263 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9828 |
| Honey Bee Toxicity | Low HBT | 0.6440 |
| Biodegradation | Not ready biodegradable | 0.9535 |
| Acute Oral Toxicity | III | 0.5845 |
| Carcinogenicity (Three-class) | Non-required | 0.5995 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9266 | LogS |
| Caco-2 Permeability | -0.6681 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5260 | LD50, mol/kg |
| Fish Toxicity | 1.5837 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2740 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Peptidomimetics |
| Subclass | Hybrid peptides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hybrid peptides |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Hybrid peptide - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Amino fatty acid - Aralkylamine - Hydroxy fatty acid - Monoalkyl phosphate - Organic phosphoric acid derivative - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alkyl phosphate - Phosphoric acid ester - Secondary alcohol - Amino acid - Amino acid or derivatives - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Primary aliphatic amine - Primary amine - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. |
From ClassyFire