Lumichrome
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Identification
- Generic Name
- Lumichrome
- DrugBank Accession Number
- DB04345
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 242.2334
Monoisotopic: 242.080375584 - Chemical Formula
- C12H10N4O2
- Synonyms
- 7,8-dimethylalloxazine
- 7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione
- Lumichrome
- Riboflavin lumichrome
- External IDs
- NSC-96911
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFlavin reductase (NADPH) Not Available Humans URiboflavin biosynthesis protein RibF Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - 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 flavins. These are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Alloxazines and isoalloxazines
- Direct Parent
- Flavins
- Alternative Parents
- Quinoxalines / Pyrimidones / Pyrazines / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Diazanaphthalene / Flavin / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- 7,8-dimethylbenzo[g]pteridine-2,4-dione (CHEBI:37323) / a small molecule (CPD-605)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 99U1UDJ2HM
- CAS number
- 1086-80-2
- InChI Key
- ZJTJUVIJVLLGSP-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
- IUPAC Name
- 7,8-dimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione
- SMILES
- CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3
References
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) >300 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 0.0511 mg/mL ALOGPS logP 1.18 ALOGPS logP 2.73 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 8.85 Chemaxon pKa (Strongest Basic) -0.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.98 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 65.19 m3·mol-1 Chemaxon Polarizability 24.37 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9952 Blood Brain Barrier + 0.9385 Caco-2 permeable - 0.6664 P-glycoprotein substrate Substrate 0.5174 P-glycoprotein inhibitor I Non-inhibitor 0.8416 P-glycoprotein inhibitor II Non-inhibitor 0.9893 Renal organic cation transporter Non-inhibitor 0.9219 CYP450 2C9 substrate Non-substrate 0.6912 CYP450 2D6 substrate Non-substrate 0.839 CYP450 3A4 substrate Non-substrate 0.6577 CYP450 1A2 substrate Inhibitor 0.9136 CYP450 2C9 inhibitor Non-inhibitor 0.9606 CYP450 2D6 inhibitor Non-inhibitor 0.9716 CYP450 2C19 inhibitor Non-inhibitor 0.943 CYP450 3A4 inhibitor Non-inhibitor 0.956 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.975 Ames test Non AMES toxic 0.6527 Carcinogenicity Non-carcinogens 0.9393 Biodegradation Not ready biodegradable 0.9001 Rat acute toxicity 2.4426 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9596 hERG inhibition (predictor II) Non-inhibitor 0.8262
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.613026 predictedDarkChem Lite v0.1.0 [M-H]- 164.617826 predictedDarkChem Lite v0.1.0 [M-H]- 156.08116 predictedDeepCCS 1.0 (2019) [M+H]+ 165.341026 predictedDarkChem Lite v0.1.0 [M+H]+ 165.681926 predictedDarkChem Lite v0.1.0 [M+H]+ 158.43916 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.592026 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.5323 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFlavin reductase (NADPH)
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Riboflavin reductase (nadph) activity
- Specific Function
- Broad specificity oxidoreductase that catalyzes the NADPH-dependent reduction of a variety of flavins, such as riboflavin, FAD or FMN, biliverdins, methemoglobin and PQQ (pyrroloquinoline quinone)....
- Gene Name
- BLVRB
- Uniprot ID
- P30043
- Uniprot Name
- Flavin reductase (NADPH)
- Molecular Weight
- 22119.215 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsRiboflavin biosynthesis protein RibF
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Riboflavin kinase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q9WZW1
- Uniprot Name
- Riboflavin biosynthesis protein
- Molecular Weight
- 33613.56 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52