6-hydroxy-FAD
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Identification
- Generic Name
- 6-hydroxy-FAD
- DrugBank Accession Number
- DB02654
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 801.5491
Monoisotopic: 801.152049077 - Chemical Formula
- C27H33N9O16P2
- Synonyms
- 6-HO-FAD
- 6-hydroxy-flavin-adenine dinucleotide
- 6-hydroxyflavin-adenine dinucleotide
- 6-hydroxyflavine-adenine dinucleotide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Flavin nucleotides
- Sub Class
- Not Available
- Direct Parent
- Flavin nucleotides
- Alternative Parents
- (3'->5')-dinucleotides / Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Flavins / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / 6-aminopurines / Quinoxalines / Organic pyrophosphates show 19 more
- Substituents
- (3'->5')-dinucleotide / (3'->5')-dinucleotide or analogue / 1-hydroxy-4-unsubstituted benzenoid / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle show 45 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- flavin adenine dinucleotide (CHEBI:40260)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 52301-43-6
- InChI Key
- BJSUUWFQAMLNKU-OKXKTURISA-N
- InChI
- InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4S)-2,3,4-trihydroxy-5-{6-hydroxy-7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentyl]oxy})phosphoryl]oxy})phosphinic acid
- SMILES
- CC1=CC2=C(N=C3C(=O)NC(=O)N=C3N2C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)C(O)=C1C
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0011612
- PubChem Compound
- 4369241
- PubChem Substance
- 46504763
- ChemSpider
- 16743795
- ChEBI
- 40260
- ZINC
- ZINC000085587514
- PDBe Ligand
- 6FA
- PDB Entries
- 1kdg / 1naa / 6pld / 7rdf
Clinical Trials
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 4.66 mg/mL ALOGPS logP -1 ALOGPS logP -5.1 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 376.65 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 179.41 m3·mol-1 Chemaxon Polarizability 71.76 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6156 Blood Brain Barrier + 0.5 Caco-2 permeable - 0.6995 P-glycoprotein substrate Substrate 0.6464 P-glycoprotein inhibitor I Non-inhibitor 0.7931 P-glycoprotein inhibitor II Non-inhibitor 0.9705 Renal organic cation transporter Non-inhibitor 0.9561 CYP450 2C9 substrate Non-substrate 0.8093 CYP450 2D6 substrate Non-substrate 0.8312 CYP450 3A4 substrate Substrate 0.5632 CYP450 1A2 substrate Non-inhibitor 0.8426 CYP450 2C9 inhibitor Non-inhibitor 0.8818 CYP450 2D6 inhibitor Non-inhibitor 0.8636 CYP450 2C19 inhibitor Non-inhibitor 0.872 CYP450 3A4 inhibitor Non-inhibitor 0.7323 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8967 Ames test Non AMES toxic 0.8242 Carcinogenicity Non-carcinogens 0.8105 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.5009 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9501 hERG inhibition (predictor II) Inhibitor 0.578
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 302.0489094 predictedDarkChem Lite v0.1.0 [M-H]- 253.78395 predictedDeepCCS 1.0 (2019) [M+H]+ 302.5252094 predictedDarkChem Lite v0.1.0 [M+H]+ 255.67937 predictedDeepCCS 1.0 (2019) [M+Na]+ 302.2868094 predictedDarkChem Lite v0.1.0 [M+Na]+ 262.69266 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44