Fagrocorat hydrochlorideProduct ingredient for Fagrocorat
- Name
- Fagrocorat hydrochloride
- Drug Entry
- Fagrocorat
- Accession Number
- DBSALT002795
- Structure
Structure for Fagrocorat hydrochloride (DBSALT002795)
- Synonyms
- Fagrocorat HCl
- UNII
- VL45KV749O
- CAS Number
- 1044535-61-6
- Weight
- Average: 531.02
Monoisotopic: 530.1947904 - Chemical Formula
- C29H30ClF3N2O2
- InChI Key
- IHLZSINDEDTWTB-KKVPRZDISA-N
- InChI
- InChI=1S/C29H29F3N2O2.ClH/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20;/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35);1H/t23-,27+,28-;/m1./s1
- IUPAC Name
- (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-2-carboxamide hydrochloride
- SMILES
- Cl.[H][C@]12CCC3=C(C=CC(=C3)C(=O)NC3=C(C)N=CC=C3)[C@]1(CC1=CC=CC=C1)CC[C@@](O)(C2)C(F)(F)F
- External Links
- ChemSpider
- 32701315
- Predicted Properties
Property Value Source Water Solubility 0.000701 mg/mL ALOGPS logP 4.8 ALOGPS logP 5.8 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 11.24 Chemaxon pKa (Strongest Basic) 5.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.22 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 134.19 m3·mol-1 Chemaxon Polarizability 49.89 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon