367
  Mrv0541 02231214382D          

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M  END
> <DATABASE_ID>
DB00367

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72791797824078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.6617966023333337

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
312.4458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27817248474075

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.909290746374918

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5260034647442402

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.0255

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levonorgestrel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00367

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levonorgestrel

> <SYNONYMS>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy- 1,2,6,7,8,9,10,11,12,13,14,15,16, 17- tetradecahydrocyclopenta[a] phenanthren-3-one; 18-Methylnorethisterone; d(-)-Norgestrel; Levonorgestrel; Lévonorgestrel; Levonorgestrelum

> <BRANDS>
Jadelle; Levonelle; Medonor; Microlut; Microval; Mirena; Neogest; Next Choice; Norgeston; NorLevo; Norplant; Plan B; Postinor; Skyla

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