Identification
Name5-Amino-5-Deoxy-Cellobiono-1,5-Lactam
Accession NumberDB04096  (EXPT00398)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 339.2958
Monoisotopic: 339.116545897
Chemical FormulaC12H21NO10
InChI KeyWXSNJJDPPISYEF-ZNLUKOTNSA-N
InChI
InChI=1S/C12H21NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-10,12,14-20H,1-2H2,(H,13,21)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1
IUPAC Name
(3R,4R,5R,6R)-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydropyridine-2,3,4-triol
SMILES
[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)N=C(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Pharmacology
IndicationNot Available
Structured Indications Not 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility176.0 mg/mLALOGPS
logP-2.8ALOGPS
logP-4.4ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)4.61ChemAxon
pKa (Strongest Basic)1.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area192.66 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.66 m3·mol-1ChemAxon
Polarizability30.79 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8831
Blood Brain Barrier-0.8041
Caco-2 permeable-0.765
P-glycoprotein substrateNon-substrate0.53
P-glycoprotein inhibitor INon-inhibitor0.8386
P-glycoprotein inhibitor IINon-inhibitor0.9773
Renal organic cation transporterNon-inhibitor0.8662
CYP450 2C9 substrateNon-substrate0.8159
CYP450 2D6 substrateNon-substrate0.8313
CYP450 3A4 substrateNon-substrate0.5836
CYP450 1A2 substrateNon-inhibitor0.9265
CYP450 2C9 inhibitorNon-inhibitor0.929
CYP450 2D6 inhibitorNon-inhibitor0.9147
CYP450 2C19 inhibitorNon-inhibitor0.9393
CYP450 3A4 inhibitorNon-inhibitor0.9798
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.938
Ames testNon AMES toxic0.7779
CarcinogenicityNon-carcinogens0.9655
BiodegradationNot ready biodegradable0.6941
Rat acute toxicity1.8898 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9888
hERG inhibition (predictor II)Non-inhibitor0.8702
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen compounds
Direct ParentO-glycosyl compounds
Alternative ParentsDisaccharides / Delta lactams / Piperidinones / Oxanes / Secondary carboxylic acid amides / Secondary alcohols / Acetals / Azacyclic compounds / Polyols / Oxacyclic compounds
SubstituentsDisaccharide / O-glycosyl compound / Delta-lactam / Piperidinone / Oxane / Piperidine / Secondary carboxylic acid amide / Secondary alcohol / Carboxamide group / Lactam
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:52