Identification
- Generic Name
- (2S)-2-Methyl-3-phenylpropanoic acid
- DrugBank Accession Number
- DB07673
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-2-Methyl-3-phenylpropanoic acid (DB07673)
- Weight
- Average: 164.2011
Monoisotopic: 164.083729628 - Chemical Formula
- C10H12O2
- Synonyms
- (S)-2-Benzylpropanoic acid
- Deamino-methyl-phenylalanine
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThermolysin Not Available Bacillus thermoproteolyticus - 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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Phenylpropanoic acids
- Sub Class
- Not Available
- Direct Parent
- Phenylpropanoic acids
- Alternative Parents
- Phenylpropanes / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 3-phenylpropanoic-acid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 14367-54-5
- InChI Key
- MCIIDRLDHRQKPH-QMMMGPOBSA-N
- InChI
- InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
- IUPAC Name
- (2S)-2-methyl-3-phenylpropanoic acid
- SMILES
- C[C@@H](CC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288102
- PubChem Substance
- 99444144
- ChemSpider
- 4450336
- ZINC
- ZINC000000395523
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 0.863 mg/mL ALOGPS logP 2.28 ALOGPS logP 2.6 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 4.76 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.54 m3·mol-1 Chemaxon Polarizability 17.78 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9957 Blood Brain Barrier + 0.9703 Caco-2 permeable + 0.8829 P-glycoprotein substrate Non-substrate 0.7734 P-glycoprotein inhibitor I Non-inhibitor 0.9827 P-glycoprotein inhibitor II Non-inhibitor 0.9699 Renal organic cation transporter Non-inhibitor 0.9163 CYP450 2C9 substrate Non-substrate 0.7569 CYP450 2D6 substrate Non-substrate 0.9397 CYP450 3A4 substrate Non-substrate 0.8078 CYP450 1A2 substrate Non-inhibitor 0.8613 CYP450 2C9 inhibitor Non-inhibitor 0.9504 CYP450 2D6 inhibitor Non-inhibitor 0.9443 CYP450 2C19 inhibitor Non-inhibitor 0.9797 CYP450 3A4 inhibitor Non-inhibitor 0.9755 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9819 Ames test Non AMES toxic 0.9922 Carcinogenicity Non-carcinogens 0.6464 Biodegradation Ready biodegradable 0.8472 Rat acute toxicity 2.1821 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9578 hERG inhibition (predictor II) Non-inhibitor 0.9821
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kf-9700000000-cc7d735a6b7be4f5e51e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9600000000-9809ee0c596f2e4b533b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-5900000000-21b1f859c3d848c5406f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-0468c99a5e6254ced6cc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fr6-5900000000-1415564d27f6a83ffaca Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9100000000-29ad9786c60e26a74697 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udu-9500000000-c13ecdcc69ef96117fee 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]- 131.19913 predictedDeepCCS 1.0 (2019) [M+H]+ 133.5342 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.1927 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus thermoproteolyticus
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Extracellular zinc metalloprotease.
- Gene Name
- npr
- Uniprot ID
- P00800
- Uniprot Name
- Thermolysin
- Molecular Weight
- 60103.515 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 21:24 / Updated at June 12, 2020 16:52