Iclaprim米esylateProduct ingredient forIclaprim

Show full entry for Iclaprim
Name
Iclaprim米esylate
Drug Entry
Iclaprim
Accession Number
DBSALT002008
Structure
MOL SDF PDB SMILES InChI
Similar Structures
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
ChemSpider
28529624
ChEMBL
CHEMBL2105645
Predicted Properties
Property Value Source
Water Solubility 0.142 mg/mL ALOGPS
logP 2.35 ALOGPS
logP 2.49 Chemaxon
logS -3.4 ALOGPS
pKa (Strongest Acidic) 17.32 Chemaxon
pKa (Strongest Basic) 7.15 Chemaxon
Physiological Charge 1 Chemaxon
Hydrogen Acceptor Count 7 Chemaxon
Hydrogen Donor Count 2 Chemaxon
Polar Surface Area 105.51 Å2 Chemaxon
Rotatable Bond Count 5 Chemaxon
Refractivity 101.99 m3·mol-1 Chemaxon
Polarizability 37.53 Å3 Chemaxon
Number of Rings 4 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter Yes Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule No Chemaxon