NAV

(S)-mandelonitrile

Identification

Generic Name
(S)-mandelonitrile
DrugBank Accession Number
DB04737
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 133.1473
Monoisotopic: 133.052763851
Chemical Formula
C8H7NO
Synonyms
  • (−)-mandelonitrile
  • (S)-(−)-mandelonitrile
  • (S)-Benzaldehyde cyanohydrin
  • l-mandelonitrile
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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

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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Secondary alcohols / Cyanohydrins / Alpha-hydroxynitriles / Organopnictogen compounds / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Alcohol / Alpha-hydroxynitrile / Aromatic alcohol / Aromatic homomonocyclic compound / Carbonitrile / Cyanohydrin / Hydrocarbon derivative / Monocyclic benzene moiety / Nitrile / Organic nitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
mandelonitrile (CHEBI:36941)
Affected organisms
Not Available

Chemical Identifiers

UNII
2K9VO6WZ5K
CAS number
28549-12-4
InChI Key
NNICRUQPODTGRU-MRVPVSSYSA-N
InChI
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1
IUPAC Name
(2S)-2-hydroxy-2-phenylacetonitrile
SMILES
O[C@H](C#N)C1=CC=CC=C1

References

General References
Not Available
KEGG Compound
C02615
PubChem Compound
439767
PubChem Substance
46508338
ChemSpider
388823
ChEBI
36941
ZINC
ZINC000008100869
PDBe Ligand
MNN
PDB Entries
1yb6 / 6coe / 6coi

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility5.89 mg/mLALOGPS
logP0.68ALOGPS
logP0.95Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.8Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area44.02 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity37.68 m3·mol-1Chemaxon
Polarizability13.56 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9916
Blood Brain Barrier+0.8922
Caco-2 permeable+0.8945
P-glycoprotein substrateNon-substrate0.8696
P-glycoprotein inhibitor INon-inhibitor0.9742
P-glycoprotein inhibitor IINon-inhibitor0.9704
Renal organic cation transporterNon-inhibitor0.8796
CYP450 2C9 substrateNon-substrate0.7893
CYP450 2D6 substrateNon-substrate0.9281
CYP450 3A4 substrateNon-substrate0.8034
CYP450 1A2 substrateInhibitor0.5508
CYP450 2C9 inhibitorNon-inhibitor0.915
CYP450 2D6 inhibitorNon-inhibitor0.9208
CYP450 2C19 inhibitorNon-inhibitor0.6524
CYP450 3A4 inhibitorNon-inhibitor0.9254
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7833
Ames testNon AMES toxic0.9647
CarcinogenicityNon-carcinogens0.6343
BiodegradationReady biodegradable0.8771
Rat acute toxicity2.4930 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8642
hERG inhibition (predictor II)Non-inhibitor0.9689
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0aor-7900000000-f3c0c0e7a3df24b1f83b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-9864825401783c102682
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-08312679859b883f3926
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-8900000000-28be346ce8c635ae32fc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-5900000000-6378815b4e03a0062418
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ik9-9200000000-825376c812e16e346caf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9100000000-e2111d60c5bf7f03fac5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-128.7863764
predicted
DarkChem Lite v0.1.0
[M-H]-125.92344
predicted
DeepCCS 1.0 (2019)
[M+H]+129.1635764
predicted
DarkChem Lite v0.1.0
[M+H]+128.71454
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.8284764
predicted
DarkChem Lite v0.1.0
[M+Na]+137.17668
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52