Mrv1909 08021916532D          

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M  END
> <DATABASE_ID>
DBMET02702

> <DATABASE_NAME>
drugbank

> <SMILES>
CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H35NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,26-29,31-35H,3,17-18H2,1-2H3,(H,36,37)/b25-24+

> <INCHI_KEY>
HSQYCNXRYHIGKV-OCOZRVBESA-N

> <FORMULA>
C31H35NO8

> <MOLECULAR_WEIGHT>
549.62

> <EXACT_MASS>
549.236267091

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.36399350271612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
1.2449282505003156

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217599216083256

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.933367615572828

> <JCHEM_PKA_STRONGEST_BASIC>
9.509288709819481

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
157.12880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylsulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02702

> <NAME>
Tamoxifen Glucuronides

$$$$