Mrv0541 08221314182D          

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M  END
> <DATABASE_ID>
DBSALT000089

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)CNC.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)CNC.[H][C@](C)(O[C@@]1([H])OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@@]1([H])C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1

> <INCHI_KEY>
VRQHBYGYXDWZDL-OOZCZQCLSA-N

> <FORMULA>
C37H56F7N6O16P

> <MOLECULAR_WEIGHT>
1004.8337

> <EXACT_MASS>
1004.337863721

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9908079387396453

> <JCHEM_AVERAGE_POLARIZABILITY>
49.81621856524312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol); (3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.4414342507355857

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.082042189872253

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0525735641091905

> <JCHEM_PKA_STRONGEST_BASIC>
4.147550119874119

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
138.63040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000089

> <NAME>
Fosaprepitant dimeglumine

> <DRUG_DRUGBANK_ID>
DB06717

> <DRUG_NAME>
Fosaprepitant

> <CAS_NUMBER>
265121-04-8

> <UNII>
D35FM8T64X

$$$$