Mrv1652310201623102D          

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M  END
> <DATABASE_ID>
DB12004

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=C(\C=C\S(=O)(=O)CC2=CC=C(OC)C(OP(O)(O)=O)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+

> <INCHI_KEY>
LXENKEWVEVKKGV-BQYQJAHWSA-N

> <FORMULA>
C19H23O10PS

> <MOLECULAR_WEIGHT>
474.42

> <EXACT_MASS>
474.074955113

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.05716492972418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenoxy)phosphonic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.3230619013333325

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.589802248527224

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6227492991151649

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26740748470213

> <JCHEM_POLAR_SURFACE_AREA>
137.82

> <JCHEM_REFRACTIVITY>
113.07429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12004

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Briciclib

> <SYNONYMS>
Briciclib

> <SALTS>
Briciclib Sodium

$$$$