HAL
  Mrv0541 02241213422D          

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M  END
> <DATABASE_ID>
DB07881

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC1=CC=CC=C1)(NC(=O)CCCC(O)=O)[P@](O)(=O)OCC(=O)NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1

> <INCHI_KEY>
DKQZZKSBRCTCQU-QFIPXVFZSA-N

> <FORMULA>
C23H29N2O7P

> <MOLECULAR_WEIGHT>
476.4593

> <EXACT_MASS>
476.171237804

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9985840853420238

> <JCHEM_AVERAGE_POLARIZABILITY>
48.567033190348454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S)-1-[hydroxy({[(2-phenylethyl)carbamoyl]methoxy})phosphoryl]-2-phenylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.755062795999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.152237127256553

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2410004900480236

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8524448154335622

> <JCHEM_POLAR_SURFACE_AREA>
142.03

> <JCHEM_REFRACTIVITY>
121.39969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE

$$$$