Mrv1909 11232017472D          

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M  END
> <DATABASE_ID>
DB15921

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(=O)C1=CC=CN=C1)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1

> <INCHI_KEY>
MSCCTZZBYHQMQJ-AZAGJHQNSA-N

> <FORMULA>
C35H53NO3

> <MOLECULAR_WEIGHT>
535.813

> <EXACT_MASS>
535.402544571

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993993503255395

> <JCHEM_AVERAGE_POLARIZABILITY>
67.07877345904024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
11.255045567333335

> <ALOGPS_LOGS>
-8.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2112316077709435

> <JCHEM_POLAR_SURFACE_AREA>
48.42

> <JCHEM_REFRACTIVITY>
163.0392

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tocopheryl nicotinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tocopheryl nicotinate

> <SYNONYMS>
Alpha-tocopheryl nicotinate; Tocoferil nicotinate; Tocopherol nicotinate; Vitamin E nicotinate; Vitamin E nicotinic acid ester

$$$$