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Identification
NameECGONINE METHYL ESTER
Accession NumberDB04688
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 199.2469
Monoisotopic: 199.120843415
Chemical FormulaC10H17NO3
InChI KeyQIQNNBXHAYSQRY-UYXSQOIJSA-N
InChI
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
IUPAC Name
methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@@]([H])(O)C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassTropanes
SubclassNot Available
Direct parentTropanes
Alternative parentsPiperidinecarboxylic Acids; Beta Hydroxy Acids and Derivatives; Pyrrolidines; Carboxylic Acid Esters; Secondary Alcohols; Cyclic Alcohols and Derivatives; Tertiary Amines; Enolates; Polyamines; Ethers
Substituentsbeta-hydroxy acid; hydroxy acid; piperidine; pyrrolidine; cyclic alcohol; carboxylic acid ester; secondary alcohol; tertiary amine; polyamine; carboxylic acid derivative; ether; enolate; amine; organonitrogen compound; alcohol
Classification descriptionThis compound belongs to the tropanes. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.7991
Blood Brain Barrier + 0.8824
Caco-2 permeable + 0.748
P-glycoprotein substrate Non-substrate 0.5304
P-glycoprotein inhibitor I Non-inhibitor 0.5359
P-glycoprotein inhibitor II Non-inhibitor 0.9815
Renal organic cation transporter Non-inhibitor 0.5248
CYP450 2C9 substrate Non-substrate 0.7808
CYP450 2D6 substrate Non-substrate 0.7909
CYP450 3A4 substrate Substrate 0.6138
CYP450 1A2 substrate Non-inhibitor 0.8409
CYP450 2C9 substrate Non-inhibitor 0.9527
CYP450 2D6 substrate Non-inhibitor 0.8729
CYP450 2C19 substrate Non-inhibitor 0.9477
CYP450 3A4 substrate Non-inhibitor 0.9848
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9855
Ames test Non AMES toxic 0.754
Carcinogenicity Non-carcinogens 0.9624
Biodegradation Ready biodegradable 0.5936
Rat acute toxicity 2.6061 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9177
hERG inhibition (predictor II) Non-inhibitor 0.9158
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility587.0ALOGPS
logP0.14ALOGPS
logP-0.21ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)9.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.34 m3·mol-1ChemAxon
Polarizability21.05 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound104904
PubChem Substance46509033
ChemSpider94674
ChEBI31529
ChEMBL
HETECG
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Ig gamma-2 chain C region

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ig gamma-2 chain C region P01859 Details

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

2. Ig kappa chain C region

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ig kappa chain C region P01834 Details

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

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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25