Iclaprim MesylateProduct ingredient for Iclaprim

Name
Iclaprim Mesylate
Drug Entry
Iclaprim
Accession Number
DBSALT002008
Structure
Thumb
Synonyms
Not Available
UNII
7U972CJ5AT
CAS Number
474793-41-4
Weight
Average: 450.51
Monoisotopic: 450.157305747
Chemical Formula
C20H26N4O6S
InChI Key
BQCQVDMEHSONNK-UHFFFAOYSA-N
InChI
InChI=1S/C19H22N4O3.CH4O3S/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2;1-5(2,3)4/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23);1H3,(H,2,3,4)
IUPAC Name
5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine; methanesulfonic acid
SMILES
CS(O)(=O)=O.COC1=CC(CC2=CN=C(N)N=C2N)=C2C=CC(OC2=C1OC)C1CC1
External Links
ChemSpider
28529624
ChEMBL
CHEMBL2105645
Predicted Properties
PropertyValueSource
Water Solubility0.142 mg/mLALOGPS
logP2.35ALOGPS
logP2.49ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)17.32ChemAxon
pKa (Strongest Basic)7.15ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.51 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.99 m3·mol-1ChemAxon
Polarizability37.53 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon