Mrv0541 02231217212D          

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M  END
> <DATABASE_ID>
DB04016

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C1CCN(CC1)C(=O)C1=CC2=CC=CC=C2C=C1)C(=O)C1=CC2=CC=CC=C2C=C1C(=O)[C@@H](C1=CC=CC2=CC=CC=C12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1

> <INCHI_KEY>
XUJQPDQURBZEGJ-KXQOOQHDSA-N

> <FORMULA>
C40H35N2O6P

> <MOLECULAR_WEIGHT>
670.6895

> <EXACT_MASS>
670.223273374

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1457114687803331

> <JCHEM_AVERAGE_POLARIZABILITY>
69.99363209111846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-2-(3-{methyl[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-(naphthalen-1-yl)-2-oxoethyl]phosphonic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.256691479333334

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.069128106668423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5455909396554801

> <JCHEM_PKA_STRONGEST_BASIC>
-0.735062065513771

> <JCHEM_POLAR_SURFACE_AREA>
115.22

> <JCHEM_REFRACTIVITY>
190.42419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04016

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid

$$$$