Pentamidine gluconateProduct ingredient for Pentamidine

Name
Pentamidine gluconate
Drug Entry
Pentamidine

Antiprotozoal agent effective in trypanosomiasis, leishmaniasis, and some fungal infections; used in treatment of pneumocystis pneumonia in HIV-infected patients. It may cause diabetes mellitus, central nervous system damage, and other toxic effects.

Accession Number
DBSALT002233
Structure
Synonyms
Not Available
UNII
B0WU872RIR
CAS Number
123245-08-9
Weight
Average: 732.737
Monoisotopic: 732.306531482
Chemical Formula
C31H48N4O16
InChI Key
JAVCHNFPSHBZAF-UUPCJSQJSA-N
InChI
InChI=1S/C19H24N4O2.2C6H12O7/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
IUPAC Name
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid); 4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide
SMILES
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
ChemSpider
32699142
Predicted Properties
PropertyValueSource
Water Solubility0.0236 mg/mLALOGPS
logP1.32ALOGPS
logP2.32ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)12.13ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.2 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity120.53 m3·mol-1ChemAxon
Polarizability38.95 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon