Mrv1652312081619472D          

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M  END
> <DATABASE_ID>
DBSALT001464

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCCN2C(=O)C(CCN3CCC(CC3)C3=NOC4=CC(F)=CC=C34)=C(C)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3

> <INCHI_KEY>
VOMKSBFLAZZBOW-UHFFFAOYSA-N

> <FORMULA>
C39H57FN4O4

> <MOLECULAR_WEIGHT>
664.907

> <EXACT_MASS>
664.436384494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.12783773172073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
8.677609066000002

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763167346600193

> <JCHEM_POLAR_SURFACE_AREA>
88.24

> <JCHEM_REFRACTIVITY>
189.63279999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001464

> <NAME>
Paliperidone palmitate

> <DRUG_DRUGBANK_ID>
DB01267

> <DRUG_NAME>
Paliperidone

> <CAS_NUMBER>
199739-10-1

> <UNII>
R8P8USM8FR

$$$$