Mrv1909 03022015452D          

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M  END
> <DATABASE_ID>
DB01264

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

> <INCHI_KEY>
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

> <FORMULA>
C27H37N3O7S

> <MOLECULAR_WEIGHT>
547.664

> <EXACT_MASS>
547.235221243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4022132210879294e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
57.486251305591125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.8168176063333332

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.23135852263432

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.588299257233066

> <JCHEM_PKA_STRONGEST_BASIC>
2.3863099633984333

> <JCHEM_POLAR_SURFACE_AREA>
140.42

> <JCHEM_REFRACTIVITY>
142.3406

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01264

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00002

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Darunavir

> <SYNONYMS>
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate; (3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate; (3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate; [(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester; {(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester; Darunavir; Darunavirum; N-((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide

> <PRODUCTS>
Apo-darunavir; Auro-darunavir; Darunavir; Darunavir 600 and 800 mg; Darunavir Krka; Darunavir Krka D.D.; Darunavir Mylan; M-darunavir; Mar-darunavir; Mylan-darunavir; Nat-darunavir; Pat-darunavir; Prezcobix; Prezista; Rezolsta; Sandoz Darunavir; Symtuza

> <SALTS>
Darunavir dihydrate; Darunavir ethanolate; Darunavir propylene glycolate

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