Mrv0541 02231215112D          

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M  END
> <DRUGBANK_ID>
DB01022

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phytonadione

> <SYNONYMS>
2-Methyl-3-phythyl-1,4-naphthochinon; 2', 3'-trans-Vitamin K1; 3-Phytylmenadione; alpha-Phylloquinone; Antihemorrhagic vitamin; Phyllochinon; Phylloquinone; Phythyl-menadion (GERMAN); Phytomenadione; Phytylmenadione; Vitamin K; Vitamin K1

> <BRANDS>
Aqua-Mephytin; AquaMEPHYTON; Combinal K1; K-Ject; Kativ N; Kephton; Kinadion; Konakion; Mephyton; Mono-Kay; Monodion; Synthex P

> <CHEMICAL_FORMULA>
C31H46O2

> <MOLECULAR_WEIGHT>
450.6957

> <EXACT_MASS>
450.349780716

> <IUPAC_NAME>
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

> <INCHI_KEY>
InChIKey=MBWXNTAXLNYFJB-NKFFZRIASA-N

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.7

> <ALOGPS_LOGS>
-6.9

> <JCHEM_POLARIZABILITY>
55.92

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.96

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <ALOGPS_SOLUBILITY>
5.92e-05 g/l

$$$$