Trans-O-Hydroxy-Alpha-Methyl Cinnamate
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Identification
- Generic Name
- Trans-O-Hydroxy-Alpha-Methyl Cinnamate
- DrugBank Accession Number
- DB01662
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 180.2005
Monoisotopic: 180.07864425 - Chemical Formula
- C10H12O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsinogen B 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. 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 / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3-phenylpropanoic-acid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HGNFDPZASRDVLL-SSDOTTSWSA-N
- InChI
- InChI=1S/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
- IUPAC Name
- (2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid
- SMILES
- [H][C@@](C)(CC1=CC=CC=C1O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 3gch
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 1.97 mg/mL ALOGPS logP 1.65 ALOGPS logP 2.29 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 4.28 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.52 m3·mol-1 Chemaxon Polarizability 18.39 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 + 0.9948 Blood Brain Barrier + 0.6481 Caco-2 permeable + 0.8039 P-glycoprotein substrate Non-substrate 0.6401 P-glycoprotein inhibitor I Non-inhibitor 0.9728 P-glycoprotein inhibitor II Non-inhibitor 0.9722 Renal organic cation transporter Non-inhibitor 0.9167 CYP450 2C9 substrate Non-substrate 0.7559 CYP450 2D6 substrate Non-substrate 0.8762 CYP450 3A4 substrate Non-substrate 0.7218 CYP450 1A2 substrate Non-inhibitor 0.9226 CYP450 2C9 inhibitor Non-inhibitor 0.8416 CYP450 2D6 inhibitor Non-inhibitor 0.955 CYP450 2C19 inhibitor Non-inhibitor 0.8933 CYP450 3A4 inhibitor Non-inhibitor 0.9541 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9074 Ames test Non AMES toxic 0.9388 Carcinogenicity Non-carcinogens 0.8575 Biodegradation Ready biodegradable 0.6677 Rat acute toxicity 2.1711 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9459 hERG inhibition (predictor II) Non-inhibitor 0.9619
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a5i-3900000000-9bc0d35c1b79763b216c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-1900000000-46b0e300d7e0c5b17fc1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-1900000000-585387cf1032f205e60d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0670-0900000000-35fbe3539bd396561104 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ar0-6900000000-9dce02cedbf4770631a6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-5900000000-4f01b3395a86840a9a4a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-9d3786ac2c2ed1e8e5d4 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]- 133.98999 predictedDeepCCS 1.0 (2019) [M+H]+ 136.38554 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.0218 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChymotrypsinogen B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- CTRB1
- Uniprot ID
- P17538
- Uniprot Name
- Chymotrypsinogen B
- Molecular Weight
- 27869.74 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 16:51