219090
  Mrv0541 02241212492D          

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    5.2224   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06717

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F7N4O6P/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/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1

> <INCHI_KEY>
BARDROPHSZEBKC-OITMNORJSA-N

> <FORMULA>
C23H22F7N4O6P

> <MOLECULAR_WEIGHT>
614.4066

> <EXACT_MASS>
614.116518403

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.99080729647566

> <JCHEM_AVERAGE_POLARIZABILITY>
49.921103919661995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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>
2.4650714059338186

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0491480624728773

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0519781263121721

> <JCHEM_PKA_STRONGEST_BASIC>
4.002562992726108

> <JCHEM_POLAR_SURFACE_AREA>
123.92999999999999

> <JCHEM_REFRACTIVITY>
138.63040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06717

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosaprepitant

> <SYNONYMS>
Fosaprépitant; Fosaprepitant; Fosaprepitantum

> <PRODUCTS>
Emend; Emend IV; Focinvez; Fosaprepitant; Fosaprepitant Dimeglumine; Ivemend; Truemed Group LLC

> <SALTS>
Fosaprepitant dimeglumine

$$$$