Estramustin sodium phosphateProduct ingredient for Estramustine
- Name
- Estramustin sodium phosphate
- Drug Entry
- Estramustine
A nitrogen mustard linked to estradiol, usually as phosphate; used to treat prostatic neoplasms; also has radiation protective properties.
- Accession Number
- DBSALT000845
- Structure
Structure for Estramustin sodium phosphate (DBSALT000845)
- Synonyms
- estramustine phosphate sodium
- UNII
- 75F375MT2N
- CAS Number
- 1227300-83-5
- Weight
- Average: 440.403
Monoisotopic: 439.168099277 - Chemical Formula
- C23H31Cl2NO3
- InChI Key
- FRPJXPJMRWBBIH-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3
- IUPAC Name
- 1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N,N-bis(2-chloroethyl)carbamate
- SMILES
- CC12CCC3C(CCC4=CC(OC(=O)N(CCCl)CCCl)=CC=C34)C1CCC2O
- External Links
- Human Metabolome Database
- HMDB0242296
- PubChem Compound
- 18140
- ChemSpider
- 17134
- ChEBI
- 156231
- ChEMBL
- CHEMBL290686
- PharmGKB
- PA449507
- Predicted Properties
Property Value Source Water Solubility 0.000385 mg/mL ALOGPS logP 4.97 ALOGPS logP 5.1 Chemaxon logS -6.1 ALOGPS pKa (Strongest Acidic) 19.38 Chemaxon pKa (Strongest Basic) -0.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 116.21 m3·mol-1 Chemaxon Polarizability 48.79 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon