Quinonoid 7,8-Tetrahydrobiopterin
Identification
- Name
- Quinonoid 7,8-Tetrahydrobiopterin
- Accession Number
- DB02562
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 239.2312
Monoisotopic: 239.101839307 - Chemical Formula
- C9H13N5O3
- Synonyms
- Not Available
Pharmacology
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- Indication
- Not Available
- Contraindications & Blackbox Warnings
- Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UPhenylalanine-4-hydroxylase Not Available Humans - 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
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- Toxicity
- Not Available
- Affected organisms
- 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 biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Pterins and derivatives
- Direct Parent
- Biopterins and derivatives
- Alternative Parents
- Pyrimidones / Aminopyrimidines and derivatives / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Secondary alcohols / 1,2-diols / Azacyclic compounds / Primary amines / Organopnictogen compounds show 2 more
- Substituents
- 1,2-diol / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Biopterin / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 79647-29-3
- InChI Key
- ZHQJVZLJDXWFFX-RPDRRWSUSA-N
- InChI
- InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1
- IUPAC Name
- (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one
- SMILES
- [H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1dww / 1tg2 / 2fbz / 2v6t / 4cx1 / 4cx2 / 4nos
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 1.45 mg/mL ALOGPS logP -1.4 ALOGPS logP -2 ChemAxon logS -2.2 ALOGPS pKa (Strongest Acidic) 7.69 ChemAxon pKa (Strongest Basic) 1.82 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 132.66 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 57.03 m3·mol-1 ChemAxon Polarizability 22.77 Å3 ChemAxon Number of Rings 2 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 + 0.9871 Blood Brain Barrier + 0.5367 Caco-2 permeable - 0.6681 P-glycoprotein substrate Substrate 0.7297 P-glycoprotein inhibitor I Non-inhibitor 0.9025 P-glycoprotein inhibitor II Non-inhibitor 0.9294 Renal organic cation transporter Non-inhibitor 0.7915 CYP450 2C9 substrate Non-substrate 0.8026 CYP450 2D6 substrate Non-substrate 0.7728 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.8603 CYP450 2C9 inhibitor Non-inhibitor 0.8954 CYP450 2D6 inhibitor Non-inhibitor 0.913 CYP450 2C19 inhibitor Non-inhibitor 0.8705 CYP450 3A4 inhibitor Non-inhibitor 0.9665 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9788 Ames test Non AMES toxic 0.5683 Carcinogenicity Non-carcinogens 0.9322 Biodegradation Not ready biodegradable 0.9703 Rat acute toxicity 2.5041 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.994 hERG inhibition (predictor II) Non-inhibitor 0.771
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0090000000-b31c78b3d2240e4d4d45 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0h93-0970000000-508a25d7544d515036cb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03ka-1900000000-1e9eed496ea8538f6b17 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0390000000-2d9ea64f3bb5145f0a23 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0930000000-8ebd581c355cfdf37d59 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-9600000000-17f4849b21b55c8bd6b3
Targets

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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phenylalanine 4-monooxygenase activity
- Specific Function
- Not Available
- Gene Name
- PAH
- Uniprot ID
- P00439
- Uniprot Name
- Phenylalanine-4-hydroxylase
- Molecular Weight
- 51861.565 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. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on August 01, 2020 13:43