2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400
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Identification
- Generic Name
- 2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400
- DrugBank Accession Number
- DB03556
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 398.4889
Monoisotopic: 398.251582814 - Chemical Formula
- C18H38O9
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarbonyl reductase [NADPH] 1 Not Available Humans UDevB protein Not Available Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Polyethylene glycols
- Alternative Parents
- Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Polyethylene glycol / Primary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CUDPPTPIUWYGFI-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3
- IUPAC Name
- 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
- SMILES
- CCOCCOCCOCCOCCOCCOCCOCCOCCO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657096
- PubChem Substance
- 46506675
- ChemSpider
- 571299
- ZINC
- ZINC000012503749
- PDBe Ligand
- PE5
- PDB Entries
- 1u3a / 1wma / 1y89 / 1z5p / 2oa5 / 2r09 / 2woq / 2yeq / 3bx8 / 3c1q … show 65 more
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.232 mg/mL ALOGPS logP -0.38 ALOGPS logP -0.54 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 94.07 Å2 Chemaxon Rotatable Bond Count 24 Chemaxon Refractivity 101.36 m3·mol-1 Chemaxon Polarizability 47.77 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9628 Blood Brain Barrier + 0.8708 Caco-2 permeable + 0.5519 P-glycoprotein substrate Substrate 0.5745 P-glycoprotein inhibitor I Non-inhibitor 0.747 P-glycoprotein inhibitor II Non-inhibitor 0.7938 Renal organic cation transporter Non-inhibitor 0.8562 CYP450 2C9 substrate Non-substrate 0.8066 CYP450 2D6 substrate Non-substrate 0.8479 CYP450 3A4 substrate Non-substrate 0.6649 CYP450 1A2 substrate Non-inhibitor 0.9043 CYP450 2C9 inhibitor Non-inhibitor 0.9001 CYP450 2D6 inhibitor Non-inhibitor 0.9443 CYP450 2C19 inhibitor Non-inhibitor 0.8977 CYP450 3A4 inhibitor Non-inhibitor 0.9052 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9535 Ames test Non AMES toxic 0.9163 Carcinogenicity Non-carcinogens 0.6677 Biodegradation Ready biodegradable 0.778 Rat acute toxicity 1.3932 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8657 hERG inhibition (predictor II) Non-inhibitor 0.6798
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a70-8794000000-4791329346e44947e396 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05tb-5497000000-b971174fa7766cbdd916 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dm-8292000000-383c975fb6749523865d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-9222000000-18f727740e34b6558562 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-08g3-9185000000-7ad7309217421a8a7d51 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-9760000000-e175066e1eb4a62a3e35 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-9100000000-27df618ee018a308ccec Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.08815 predictedDeepCCS 1.0 (2019) [M+H]+ 182.49057 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.07617 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarbonyl reductase [NADPH] 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- NADPH-dependent reductase with broad substrate specificity. Catalyzes the reduction of a wide variety of carbonyl compounds including quinones, prostaglandins, menadione, plus various xenobiotics. Catalyzes the reduction of the antitumor anthracyclines doxorubicin and daunorubicin to the cardiotoxic compounds doxorubicinol and daunorubicinol (PubMed:15799708, PubMed:17344335, PubMed:17912391, PubMed:18449627, PubMed:18826943, PubMed:1921984, PubMed:7005231). Can convert prostaglandin E to prostaglandin F2-alpha (By similarity). Can bind glutathione, which explains its higher affinity for glutathione-conjugated substrates. Catalyzes the reduction of S-nitrosoglutathione (PubMed:17344335, PubMed:18826943). In addition, participates in the glucocorticoid metabolism by catalyzing the NADPH-dependent cortisol/corticosterone into 20beta-dihydrocortisol (20b-DHF) or 20beta-corticosterone (20b-DHB), which are weak agonists of NR3C1 and NR3C2 in adipose tissue (PubMed:28878267)
- Specific Function
- 15-hydroxyprostaglandin dehydrogenase (NADP+) activity
- Gene Name
- CBR1
- Uniprot ID
- P16152
- Uniprot Name
- Carbonyl reductase [NADPH] 1
- Molecular Weight
- 30374.73 Da
2. DetailsDevB protein
- Kind
- Protein
- Organism
- Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
- Pharmacological action
- Unknown
- General Function
- Hydrolysis of 6-phosphogluconolactone to 6-phosphogluconate.
- Specific Function
- 6-phosphogluconolactonase activity
- Gene Name
- Not Available
- Uniprot ID
- Q9KL51
- Uniprot Name
- DevB protein
- Molecular Weight
- 25803.885 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52