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Identification
NameMethyl beta-galactoside
Accession NumberDB04046  (EXPT02122, DB03324)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 194.1825
Monoisotopic: 194.07903818
Chemical FormulaC7H14O6
InChI KeyInChIKey=HOVAGTYPODGVJG-VOQCIKJUSA-N
InChI
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
IUPAC Name
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILES
CO[C@@H]1O[[email protected]](CO)[[email protected]](O)[[email protected]](O)[[email protected]]1O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbohydrates and carbohydrate conjugates
Sub ClassGlycosyl compounds
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8373
Blood Brain Barrier-0.6148
Caco-2 permeable-0.816
P-glycoprotein substrateNon-substrate0.5495
P-glycoprotein inhibitor INon-inhibitor0.8601
P-glycoprotein inhibitor IINon-inhibitor0.9393
Renal organic cation transporterNon-inhibitor0.8694
CYP450 2C9 substrateNon-substrate0.8127
CYP450 2D6 substrateNon-substrate0.8781
CYP450 3A4 substrateNon-substrate0.6131
CYP450 1A2 substrateNon-inhibitor0.9648
CYP450 2C9 inhibitorNon-inhibitor0.9535
CYP450 2D6 inhibitorNon-inhibitor0.9548
CYP450 2C19 inhibitorNon-inhibitor0.9453
CYP450 3A4 inhibitorNon-inhibitor0.9688
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9437
Ames testNon AMES toxic0.6078
CarcinogenicityNon-carcinogens0.9654
BiodegradationReady biodegradable0.9022
Rat acute toxicity1.1350 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9535
hERG inhibition (predictor II)Non-inhibitor0.9412
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility862.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-2.3ChemAxon
logS0.65ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.67 m3·mol-1ChemAxon
Polarizability18.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-0ue9-1980000000-f85f2b643334aeddd3a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-e857ad38620167398499View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-3900000000-72598960d60412f0f056View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btd-9300000000-61f6e6dd66385e4c3845View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-6c0b4ecf5c8009ef4282View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-6900000000-196e3ebd8371553bafbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9100000000-47c83236e172e9d82eacView in MoNA
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23