Atropine sulfateProduct ingredient for Atropine

Name
Atropine sulfate
Drug Entry
Atropine

An alkaloid, originally from Atropa belladonna, but found in other plants, mainly solanaceae.

Accession Number
DBSALT000281
Structure
Thumb
Synonyms
Atropina sulfato
UNII
KAE4PSB0Z3
CAS Number
55-48-1
Weight
Average: 676.817
Monoisotopic: 676.302966456
Chemical Formula
C34H48N2O10S
InChI Key
HOBWAPHTEJGALG-UHFFFAOYSA-N
InChI
InChI=1S/2C17H23NO3.H2O4S/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)
IUPAC Name
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate); sulfuric acid
SMILES
OS(O)(=O)=O.CN1C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1.CN1C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1
External Links
PubChem Compound
5927
ChemSpider
5714
ChEMBL
CHEMBL1607275
Wikipedia
Atropine
Predicted Properties
PropertyValueSource
Water Solubility2.52 mg/mLALOGPS
logP2.19ALOGPS
logP1.57ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.15ChemAxon
pKa (Strongest Basic)9.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity80.82 m3·mol-1ChemAxon
Polarizability31.97 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon