Identification
- Generic Name
- (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID
- DrugBank Accession Number
- DB07979
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID (DB07979)
- Weight
- Average: 195.1721
Monoisotopic: 195.053157781 - Chemical Formula
- C9H9NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UD-amino-acid oxidase 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VFINRVRRNHRWEQ-POHAHGRESA-N
- InChI
- InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6-
- IUPAC Name
- 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid
- SMILES
- [H]N=C(CC1=CC(O)=C(O)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
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 0.533 mg/mL ALOGPS logP 0.69 ALOGPS logP 0.82 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.62 Chemaxon pKa (Strongest Basic) 2.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 101.61 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 59.15 m3·mol-1 Chemaxon Polarizability 18.07 Å3 Chemaxon Number of Rings 1 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 + 0.8149 Blood Brain Barrier - 0.8251 Caco-2 permeable - 0.8353 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9831 P-glycoprotein inhibitor II Non-inhibitor 0.9666 Renal organic cation transporter Non-inhibitor 0.8666 CYP450 2C9 substrate Non-substrate 0.7295 CYP450 2D6 substrate Non-substrate 0.8408 CYP450 3A4 substrate Non-substrate 0.6551 CYP450 1A2 substrate Non-inhibitor 0.8879 CYP450 2C9 inhibitor Non-inhibitor 0.9721 CYP450 2D6 inhibitor Non-inhibitor 0.9118 CYP450 2C19 inhibitor Non-inhibitor 0.9498 CYP450 3A4 inhibitor Non-inhibitor 0.926 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9611 Ames test AMES toxic 0.7647 Carcinogenicity Non-carcinogens 0.9254 Biodegradation Ready biodegradable 0.6321 Rat acute toxicity 2.3100 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.986 hERG inhibition (predictor II) Non-inhibitor 0.9488
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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids...
- Gene Name
- DAO
- Uniprot ID
- P14920
- Uniprot Name
- D-amino-acid oxidase
- Molecular Weight
- 39473.75 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 September 15, 2010 21:27 / Updated at June 12, 2020 16:52