1586
  Mrv0541 02231215342D          

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M  END
> <DRUGBANK_ID>
DB01586

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ursodeoxycholic acid

> <SYNONYMS>
(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid; 3-alpha,7-beta-Dihydroxy-5-beta-cholanoic acid; 3-alpha,7-beta-Dihydroxycholanic acid; 3-alpha,7-beta-Dioxycholanic acid; 3,7-Dihydroxycholan-24-oic acid; 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; 5beta-Cholan-24-oic acid-3alpha,7beta-diol; 7-beta-Hydroxylithocholic acid; 7beta-Hydroxylithocholic acid; Acide ursodesoxycholique [inn-french]; Acido ursodeossicolico [italian]; Acido ursodeoxicolico [inn-spanish]; Acidum ursodeoxycholicum [inn-latin]; Chenodeoxycholic acid; Iso-ursodeoxycholic acid; UDCS; Ursodesoxycholic acid; Ursodiol

> <BRANDS>
Actigall; Antigall; Arsacol; Cholit-ursan; Delursan; Destolit; Deursil; Dom-ursodiol c; Litursol; Lyeton; Peptarom; PHL-ursodiol c; PMS-ursodiol c; Solutrat; Ursacol; Urso; Urso 250; Urso DS; Urso forte; Ursobilin; Ursochol; Ursodamor; Ursofalk; Ursolvan

> <CHEMICAL_FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <IUPAC_NAME>
(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N

> <SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
18.3

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.71

> <ALOGPS_LOGS>
-4.3

> <JCHEM_POLARIZABILITY>
46.33

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.27

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

$$$$