Mrv1909 05201914522D          

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M  END
> <DATABASE_ID>
DB15137

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC(CC2=C(C)C=C(OC[P@@]3(=O)OCC[C@H](O3)C3=CC=CC(Cl)=C3)C=C2C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1

> <INCHI_KEY>
LGGPZDRLTDGYSQ-JADSYQMUSA-N

> <FORMULA>
C28H32ClO5P

> <MOLECULAR_WEIGHT>
514.98

> <EXACT_MASS>
514.1675888

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17934753019998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-4-(3-chlorophenyl)-2-[(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)methyl]-1,3,2lambda5-dioxaphosphinan-2-one

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
8.041211216666667

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.620988396553454

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904897621467683

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
140.03779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15137

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VK-2809

$$$$