Cefatrizine propylene glycolateProduct ingredient for Cefatrizine

Name
Cefatrizine propylene glycolate
Drug Entry
Cefatrizine
Accession Number
DBSALT002708
Structure
Thumb
Synonyms
Antibiotic BL-S640 propylene glycolate / Cefatrizine propylene glycol / Cefatrizine propyleneglycolate / Propyleneglycol-cefatrizine
UNII
3731IA5GI9
CAS Number
64217-62-5
Weight
Average: 538.59
Monoisotopic: 538.130439549
Chemical Formula
C21H26N6O7S2
InChI Key
CKOIKOHDEYTLFR-PFBPGKLMSA-N
InChI
InChI=1S/C18H18N6O5S2.C3H8O2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11;1-3(5)2-4/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23);3-5H,2H2,1H3/t12-,13-,17-;/m1./s1
IUPAC Name
(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-[(1H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; propane-1,2-diol
SMILES
CC(O)CO.[H][C@]12SCC(CSC3=CNN=N3)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
External Links
ChemSpider
4918614
ChEBI
94838
ChEMBL
CHEMBL3115472
Predicted Properties
PropertyValueSource
Water Solubility0.149 mg/mLALOGPS
logP-0.28ALOGPS
logP-2.2ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)7.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area174.53 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity115.69 m3·mol-1ChemAxon
Polarizability44.24 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon