Mrv0541 08191312102D          

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    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5181    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2326    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00603

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

> <INCHI_KEY>
PSGAAPLEWMOORI-PEINSRQWSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.5244

> <EXACT_MASS>
386.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0274305183224514e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.06121759484705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,5S,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.1293237843333355

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.525687143506744

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.732129729989705

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904302756399779

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
107.80539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00603

> <SECONDARY_ACCESSION_NUMBERS>
APRD00627

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Medroxyprogesterone acetate

> <SYNONYMS>
(6α)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione; 17-Acetoxy-6α-methylprogesterone; 17α-hydroxy-6α-methylprogesterone acetate; 6-alpha-Methyl-17-alpha-acetoxyprogesterone; 6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate; 6α-Methyl-17-acetoxy progesterone; 6α-Methyl-17α-hydroxyprogesterone acetate; 6α-Methyl-4-pregnene-3,20-dion-17α-ol acetate; Medroxyacetate progesterone; Medroxyprogesterone 17-acetate; Medroxyprogesterone acetate; Methylacetoxyprogesterone; Metigestrona; MPA

> <PRODUCTS>
Apo-medroxy; Apo-medroxy Tablets; Depo-Provera; Depo-SubQ Provera; Dom-medroxyprogesterone; Gen-medroxy Tablet 10mg; Gen-medroxy Tablet 2.5mg; Gen-medroxy Tablet 5mg; Lunelle Monthly Contraceptive; Medroxy-2.5; Medroxy-5; Medroxyprogesterone; Medroxyprogesterone Acetate; Medroxyprogesterone Acetate Injectable Suspension; Medroxyprogesterone Acetate Injectable Suspension USP; Medroxyprogesterone acetate; Meprogest; Nu-medroxy; PMS-medroxyprogesterone; Penta-medroxyprogesterone Tablets; Premphase; Premplus; Premplus Cycle; Prempro; Proclim; Provera; Provera 100mg Tablets; Provera 10mg Tablets; Provera 2.5mg Tablets; Provera 5mg Tablets; Provera Pak 10mg Tablets; Provera Pak 5mg Tablets; Ratio-mpa; Taro-medroxyprogesterone Injection; Teva-medroxyprogesterone; Truemed Group LLC

> <INTERNATIONAL_BRANDS>
Depo-subq provera 104

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