Mrv0541 02231215202D          
 
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M  END
> <DATABASE_ID>
DB01220

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1

> <INCHI_KEY>
NZCRJKRKKOLAOJ-XRCRFVBUSA-N

> <FORMULA>
C43H51N3O11

> <MOLECULAR_WEIGHT>
785.8785

> <EXACT_MASS>
785.352359489

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0072676876316713

> <JCHEM_AVERAGE_POLARIZABILITY>
82.03566820106886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1^{4,7}.0^{5,35}.0^{26,34}.0^{27,32}]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.589244679538162

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.617656871755733

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.694602763911853

> <JCHEM_PKA_STRONGEST_BASIC>
5.8825224442559145

> <JCHEM_POLAR_SURFACE_AREA>
198.37999999999997

> <JCHEM_REFRACTIVITY>
216.6926

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01220

> <SECONDARY_ACCESSION_NUMBERS>
APRD01218

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rifaximin

> <SYNONYMS>
Rifamycin L 105; Rifamycin L 105SV; Rifaxidin; Rifaximin; Rifaximina; Rifaximine; Rifaximinun

> <PRODUCTS>
Xifaxan; Zaxine

> <INTERNATIONAL_BRANDS>
Normix; Rifacol; Xifaxsan

$$$$