Mrv0541 04191212162D          

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M  END
> <DATABASE_ID>
DB01045

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=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)C(O)=C2C(O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

> <INCHI_KEY>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

> <FORMULA>
C43H58N4O12

> <MOLECULAR_WEIGHT>
822.9402

> <EXACT_MASS>
822.40512334

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008325145440704586

> <JCHEM_AVERAGE_POLARIZABILITY>
86.84297336297436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-[(4-methylpiperazin-1-yl)imino]methyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
2.9473775286109625

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.21156283710721

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7977228614850675

> <JCHEM_PKA_STRONGEST_BASIC>
7.370922245250946

> <JCHEM_POLAR_SURFACE_AREA>
220.14999999999995

> <JCHEM_REFRACTIVITY>
225.58280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01045

> <SECONDARY_ACCESSION_NUMBERS>
APRD00207; EXPT02777

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rifampicin

> <SYNONYMS>
3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV; RFP; Rifampicin; Rifampicina; Rifampicine; Rifampicinum; Rifampin

> <PRODUCTS>
IsonaRif; Rifadin; Rifadin Cap 300mg; Rifadin IV; Rifadin IV NOVAPLUS; Rifamate; Rifampin; Rifater; Rofact

> <INTERNATIONAL_BRANDS>
Rifadine; Rifaldin; Rifoldin; Rimactan; Rimactane; Rofact; Tubocin

> <SALTS>
Rifampicin sodium

$$$$