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>
WWYNJERNGUHSAO-XUDSTZEESA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.956707261614653e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
36.751894765209784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.6617966023333337

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.250984656072806

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.909290746374914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5260034647442409

> <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>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00367

> <SECONDARY_ACCESSION_NUMBERS>
APRD00754; DB00506; APRD00106

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levonorgestrel

> <SYNONYMS>
(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one; (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; 13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one; 13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one; 13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one; 17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one; 17-alpha-Ethynyl-13-ethyl-19-nortestosterone; 17-Ethynyl-18-methyl-19-nortestosterone; 17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol; 17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one; 17alpha-Ethynyl-18-homo-19-nortestosterone; 18-Methyl-17-alpha-ethynyl-19-nortestosterone; 18-Methylnorethisterone; d(-)-Norgestrel; Levonorgestrel; Lèvonorgestrel; Levonorgestrelum

> <PRODUCTS>
Afirmelle; After Banger; AfterPill; AfterPlan; Aftera; Alesse 21; Alesse 28; Altavera; Alysena 21; Alysena 28; Amethia; Amethia Lo; Amethyst; Ashlyna; Athentia Next; Aubra; Aubra EQ; Audrina 21; Audrina 28; Aviane; Aviane 21; Aviane 28; Aviane 28 Day; Ayuna; Backup Plan; Backup Plan Onestep; Balcoltra; Basic Care Levonorgestrel; BionaFem; Camrese; Chateal; Chateal EQ; Climara Pro; Contingency; Contingency One; Curae; Daysee; Delyla; Dolishale; EContra EZ; EContra One-Step; Econ Morning After; Emergency Contraceptive; Empowered Choice; Enpresse; Esme 21; Esme 28; Falessa; Fallback Solo; Falmina; Fayosim; Fem Choice morning after; Her Style; Her style; Iclevia; Indayo; Introvale; Ithappenz Morning After; Jaimiess; Jaydess; Jolessa; Joyeaux; Julie; Kurvelo; Kyleena; LEADER Emergency Contraceptive Levonorgestrel; Larissia; Laylaa 21; Laylaa 28; Lessina; Levlite; Levonest; Levonorgestrel; Levonorgestrel Emergency Contraceptive; Levonorgestrel Tablet, 1.5 mg; Levonorgestrel Tablets, 0.75mg; Levonorgestrel and Ethinyl Estradiol; Levonorgestrel and Ethinyl Estradiol and Ethinyl Estradiol; Levonorgestrel and Ethinyl Estradoil; Levonorgetsrel and Ethinyl Estradiol; Levora; Liletta; Lillow; Lo Simpesse; LoJaimiess; LoSeasonique; Lutera; Lutera 21; Lutera 28; Lybrel; Marlissa; Min-ovral 21; Min-ovral 21 Tab; Min-ovral 28; Min-ovral 28 Tab; Minivlar 30; Mirena; Morning After; Morning After Pill; My Choice TM; My Way; Myzilra; New Day; Next Choice; Next Choice One Dose; Nordette; Norlevo; Norplant System Kit 36mg/implant; Opcicon One-Step; Option 2; Optionelle; Orsythia; Ovima 21; Ovima 28; Plan B; Plan B One-Step; Portia; Portia 21; Portia 28; PostDay One-Step; Preven Emergency Contraceptive; Preven Tablets; Preventeza; Quartette; Quasense; Quaterna; React; Rivelsa; Seasonale; Seasonique; Setlakin; SheWise; Simpesse; Skyla; Sronyx; Stix Restart; Take Action; Teva-levonorgestrel; Triphasil 21; Triphasil 21 Tab; Triphasil 28; Triphasil 28 Tab; Triphasil-21; Triquilar 21; Triquilar 28; Trivora; Twirla; Tyblume; Vienva; Vienva TM; camrese Lo

> <INTERNATIONAL_BRANDS>
Jadelle; Levonelle; Medonor; Microlut; Microluton; Microval; Neogest; Norgeston; Norplant; Postinor

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