Mitoxantrone hydrochlorideProduct ingredient for Mitoxantrone

Name
Mitoxantrone hydrochloride
Drug Entry
Mitoxantrone

An anthracenedione-derived antineoplastic agent.

Accession Number
DBSALT000121
Structure
Thumb
Synonyms
Mitoxantrone HCl
UNII
U6USW86RD0
CAS Number
70476-82-3
Weight
Average: 517.403
Monoisotopic: 516.154240126
Chemical Formula
C22H30Cl2N4O6
InChI Key
ZAHQPTJLOCWVPG-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H
IUPAC Name
1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione dihydrochloride
SMILES
Cl.Cl.OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
External Links
PubChem Compound
51082
ChemSpider
46292
ChEBI
50727
ChEMBL
CHEMBL1417019
Wikipedia
Mitoxantrone
Predicted Properties
PropertyValueSource
Water Solubility0.734 mg/mLALOGPS
logP0.91ALOGPS
logP1.19ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area163.18 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity123.53 m3·mol-1ChemAxon
Polarizability47.92 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon