11270500
  -OEChem-10051721123D

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M  END
> <DATABASE_ID>
DB07982

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)N2CCN(CC2)C(=O)CO)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)

> <INCHI_KEY>
PVTKDXZNSUHUMO-UHFFFAOYSA-N

> <FORMULA>
C23H29N7O2

> <MOLECULAR_WEIGHT>
435.5221

> <EXACT_MASS>
435.238273207

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09359586697769455

> <JCHEM_AVERAGE_POLARIZABILITY>
47.98756375235797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-{4-[4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.4879875466666679

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.614030031370211

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.58428808095689

> <JCHEM_PKA_STRONGEST_BASIC>
6.012160022281

> <JCHEM_POLAR_SURFACE_AREA>
99.41000000000001

> <JCHEM_REFRACTIVITY>
123.70789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$