(S)-4-hydroxymandelonitrile
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Identification
- Generic Name
- (S)-4-hydroxymandelonitrile
- DrugBank Accession Number
- DB03430
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 149.1467
Monoisotopic: 149.047678473 - Chemical Formula
- C8H7NO2
- Synonyms
- (2S)-Hydroxy(4-hydroxyphenyl)ethanenitrile
- 4-Hydroxy-L-mandelonitrile
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULactase-like protein 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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- 1-hydroxy-2-unsubstituted benzenoids
- Direct Parent
- 1-hydroxy-2-unsubstituted benzenoids
- Alternative Parents
- Benzene and substituted derivatives / Secondary alcohols / Cyanohydrins / Alpha-hydroxynitriles / Organopnictogen compounds / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alpha-hydroxynitrile / Aromatic alcohol / Aromatic homomonocyclic compound / Carbonitrile / Cyanohydrin / Hydrocarbon derivative / Monocyclic benzene moiety / Nitrile
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- 4-hydroxymandelonitrile (CHEBI:16660)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9BAR4IH1OD
- CAS number
- 71807-09-5
- InChI Key
- HOOOPXDSCKBLFG-MRVPVSSYSA-N
- InChI
- InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1
- IUPAC Name
- (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile
- SMILES
- O[C@H](C#N)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0060318
- KEGG Compound
- C03742
- PubChem Compound
- 440104
- PubChem Substance
- 46509050
- ChemSpider
- 389105
- ChEBI
- 16660
- ZINC
- ZINC000008100932
- PDBe Ligand
- DHR
- PDB Entries
- 1e55 / 7zf0
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 8.37 mg/mL ALOGPS logP 0.73 ALOGPS logP 0.65 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 9.46 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.25 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 39.66 m3·mol-1 Chemaxon Polarizability 14.53 Å3 Chemaxon Number of Rings 1 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 + 0.9915 Blood Brain Barrier - 0.7069 Caco-2 permeable + 0.8407 P-glycoprotein substrate Non-substrate 0.8271 P-glycoprotein inhibitor I Non-inhibitor 0.9784 P-glycoprotein inhibitor II Non-inhibitor 0.9695 Renal organic cation transporter Non-inhibitor 0.889 CYP450 2C9 substrate Non-substrate 0.7929 CYP450 2D6 substrate Non-substrate 0.8525 CYP450 3A4 substrate Non-substrate 0.7415 CYP450 1A2 substrate Non-inhibitor 0.5837 CYP450 2C9 inhibitor Non-inhibitor 0.8815 CYP450 2D6 inhibitor Non-inhibitor 0.9751 CYP450 2C19 inhibitor Non-inhibitor 0.7671 CYP450 3A4 inhibitor Non-inhibitor 0.6916 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.72 Ames test Non AMES toxic 0.9501 Carcinogenicity Non-carcinogens 0.8006 Biodegradation Ready biodegradable 0.8132 Rat acute toxicity 2.7021 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8172 hERG inhibition (predictor II) Non-inhibitor 0.9643
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00ea-5900000000-6538407adac4dbf59481 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-0c77f968990271a4941d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-18cd4228bd60a384624d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-2dc1b1aa8dc2b05f8117 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-6900000000-fd8067e8548363d59747 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zi0-7900000000-124b15314d102ad50a1d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-9600000000-eba8d962ac879d21740e 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]- 134.7441676 predictedDarkChem Lite v0.1.0 [M-H]- 134.7624676 predictedDarkChem Lite v0.1.0 [M-H]- 128.46843 predictedDeepCCS 1.0 (2019) [M+H]+ 135.8134676 predictedDarkChem Lite v0.1.0 [M+H]+ 136.6603676 predictedDarkChem Lite v0.1.0 [M+H]+ 131.30959 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.9856676 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.8817676 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.5201 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLactase-like protein
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolase activity, hydrolyzing o-glycosyl compounds
- Specific Function
- Not Available
- Gene Name
- LCTL
- Uniprot ID
- Q6UWM7
- Uniprot Name
- Lactase-like protein
- Molecular Weight
- 65087.84 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52