107970
  -OEChem-04012011313D

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M  END
> <DATABASE_ID>
DB08868

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KKGQTZUTZRNORY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

> <INCHI_KEY>
KKGQTZUTZRNORY-UHFFFAOYSA-N

> <FORMULA>
C19H33NO2

> <MOLECULAR_WEIGHT>
307.4708

> <EXACT_MASS>
307.251129305

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000720867837114

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81296151292172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.060977925999999

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.109766255181377

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41136347343388

> <JCHEM_PKA_STRONGEST_BASIC>
9.376716884398872

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
93.28000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fingolimod

> <JCHEM_VEBER_RULE>
0

$$$$