Mrv1909 01102020222D          

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M  END
> <DATABASE_ID>
DB06419

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)=C([H])C1=CC2=C(C=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1

> <INCHI_KEY>
PENDGIOBPJLVBT-AMXFZXBBSA-N

> <FORMULA>
C42H59N3O10

> <MOLECULAR_WEIGHT>
765.945

> <EXACT_MASS>
765.420045112

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9660662375864707

> <JCHEM_AVERAGE_POLARIZABILITY>
84.61071333495285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-3a,7,9,11,13,15-hexamethyl-11-{[3-(quinolin-3-yl)prop-2-en-1-yl]oxy}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.754972622713153

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.333705759487982

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.215143613636332

> <JCHEM_PKA_STRONGEST_BASIC>
8.612948576625353

> <JCHEM_POLAR_SURFACE_AREA>
162.82

> <JCHEM_REFRACTIVITY>
204.58149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2-(2,4-dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}-1,3-diazinan-2-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06419

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cethromycin

> <SYNONYMS>
Cethromycin; Céthromycine; Cethromycinum; Cetromicina

> <INTERNATIONAL_BRANDS>
Restanza

$$$$