25203955
  -OEChem-10051721253D

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M  END
> <DATABASE_ID>
DB08703

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC1=CC=C2C(CCC3=C2C2=C(C=NC2=O)C2=C3N(CCO)C3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3

> <INCHI_KEY>
FGKKIHITEICGMN-UHFFFAOYSA-N

> <FORMULA>
C27H24N2O3

> <MOLECULAR_WEIGHT>
424.4911

> <EXACT_MASS>
424.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9805303307036307e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
48.25585922875888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaen-14-one

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.593111158

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.449383273438285

> <JCHEM_PKA_STRONGEST_BASIC>
0.4791015344210986

> <JCHEM_POLAR_SURFACE_AREA>
63.81999999999999

> <JCHEM_REFRACTIVITY>
126.3277

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$