Identification
Name(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE
Accession NumberDB08545
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: 332.3108
Monoisotopic: 332.105169613
Chemical FormulaC17H19NO4P
InChI KeyYPTMOJMDCPUCJT-ZDUSSCGKSA-M
InChI
InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1
IUPAC Name
N-[4-({hydroxy[(1S)-1-phenylethoxy]phosphoryl}methyl)phenyl]ethanecarboximidate
SMILES
[H][C@@](C)(OP(O)(=O)CC1=CC=C(C=C1)N=C(C)[O-])C1=CC=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Hepatitis B virus receptor binding proteinProteinunknownNot AvailableHumanQ6PYX1 details
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 EntriesNot Available
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 Solubility0.0199 mg/mLALOGPS
logP2.05ALOGPS
logP3.04ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
pKa (Strongest Basic)1.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.95 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity101.6 m3·mol-1ChemAxon
Polarizability34.29 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5118
Blood Brain Barrier+0.9932
Caco-2 permeable+0.5284
P-glycoprotein substrateNon-substrate0.8221
P-glycoprotein inhibitor INon-inhibitor0.7429
P-glycoprotein inhibitor IINon-inhibitor0.666
Renal organic cation transporterNon-inhibitor0.9033
CYP450 2C9 substrateNon-substrate0.7929
CYP450 2D6 substrateNon-substrate0.7982
CYP450 3A4 substrateSubstrate0.6237
CYP450 1A2 substrateNon-inhibitor0.6666
CYP450 2C9 inhibitorInhibitor0.6488
CYP450 2D6 inhibitorNon-inhibitor0.9217
CYP450 2C19 inhibitorInhibitor0.508
CYP450 3A4 inhibitorNon-inhibitor0.7344
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7715
Ames testAMES toxic0.6122
CarcinogenicityNon-carcinogens0.5183
BiodegradationNot ready biodegradable0.5294
Rat acute toxicity2.7464 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9323
hERG inhibition (predictor II)Non-inhibitor0.7662
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 organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative ParentsN-acetylarylamines / Phosphonic acid esters / Organic phosphonic acids / Acetamides / Secondary carboxylic acid amides / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
SubstituentsAcetanilide / N-acetylarylamine / N-arylamide / Phosphonic acid ester / Organophosphonic acid / Organophosphonic acid derivative / Acetamide / Secondary carboxylic acid amide / Carboxamide group / Carboxylic acid derivative
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Not Available
Gene Name:
Not Available
Uniprot ID:
Q6PYX1
Molecular Weight:
38161.965 Da
References
  1. 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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:32 / Updated on June 11, 2017 21:18