{"atc_classifications": ["A05AA02"], "availability_type": 1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": 1, "cross_references": [{"xref_id": "ursodiol", "xref_name": "ursodiol", "xref_src": "DailyMed"}], "dosed_ingredient": true, "first_approval": 1987, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "4.0", "molecule_chembl_id": "CHEMBL1551", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1551", "molecule_chembl_id": "CHEMBL1551", "parent_chembl_id": "CHEMBL1551"}, "molecule_properties": {"alogp": "4.48", "aromatic_rings": 0, "full_molformula": "C24H40O4", "full_mwt": "392.58", "hba": 3, "hbd": 3, "heavy_atoms": 28, "mw_freebase": "392.58", "np_likeness_score": "2.43", "num_ro5_violations": 0, "psa": "77.76", "qed_weighted": "0.66", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_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", "molfile": "\n RDKit 2D\n\n 33 36 0 0 1 0 0 0 0 0999 V2000\n 2.9792 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1500 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9875 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7625 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3750 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1500 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3750 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6542 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3625 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7625 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7542 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6625 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5500 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0667 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4667 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5500 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4417 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6375 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2375 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8542 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9917 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0708 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0708 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1625 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0792 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6958 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0167 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9875 -3.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3667 -2.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7667 -3.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1500 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2667 -1.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 3 1 1 0\n 4 11 1 0\n 5 3 1 0\n 6 2 1 0\n 7 5 1 0\n 8 1 1 0\n 9 1 1 0\n 10 7 1 0\n 11 9 1 0\n 12 3 1 0\n 13 2 1 0\n 14 8 1 0\n 15 21 1 0\n 16 6 1 0\n 17 15 2 0\n 18 8 1 0\n 19 18 1 0\n 7 20 1 1\n 21 19 1 0\n 1 22 1 1\n 23 13 1 0\n 24 23 1 0\n 2 25 1 1\n 26 15 1 0\n 24 27 1 6\n 18 28 1 6\n 3 29 1 6\n 5 30 1 1\n 4 31 1 6\n 6 32 1 1\n 8 33 1 6\n 12 14 1 0\n 5 4 1 0\n 10 6 1 0\n 16 24 1 0\nM END\n> \nCHEMBL1551\n\n> \nURSODIOL", "standard_inchi": "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", "standard_inchi_key": "RUDATBOHQWOJDD-UZVSRGJWSA-N"}, "molecule_synonyms": [{"molecule_synonym": "Acide ursodeoxycholique", "syn_type": "INN_FRENCH", "synonyms": "ACIDE URSODEOXYCHOLIQUE"}, {"molecule_synonym": "Acido ursodeoxicolico", "syn_type": "INN_SPANISH", "synonyms": "ACIDO URSODEOXICOLICO"}, {"molecule_synonym": "Actigall", "syn_type": "TRADE_NAME", "synonyms": "ACTIGALL"}, {"molecule_synonym": "Cholurso", "syn_type": "TRADE_NAME", "synonyms": "CHOLURSO"}, {"molecule_synonym": "Destolit", "syn_type": "TRADE_NAME", "synonyms": "DESTOLIT"}, {"molecule_synonym": "NSC-683769", "syn_type": "RESEARCH_CODE", "synonyms": "NSC-683769"}, {"molecule_synonym": "Urdox", "syn_type": "TRADE_NAME", "synonyms": "URDOX"}, {"molecule_synonym": "Urso", "syn_type": "TRADE_NAME", "synonyms": "URSO"}, {"molecule_synonym": "Urso 250", "syn_type": "TRADE_NAME", "synonyms": "URSO 250"}, {"molecule_synonym": "Ursodeoxycholate", "syn_type": "OTHER", "synonyms": "URSODEOXYCHOLATE"}, {"molecule_synonym": "Ursodeoxycholic acid", "syn_type": "ATC", "synonyms": "URSODEOXYCHOLIC ACID"}, {"molecule_synonym": "Ursodeoxycholic acid", "syn_type": "BAN", "synonyms": "URSODEOXYCHOLIC ACID"}, {"molecule_synonym": "Ursodeoxycholic acid", "syn_type": "BNF", "synonyms": "URSODEOXYCHOLIC ACID"}, {"molecule_synonym": "Ursodeoxycholic acid", "syn_type": "INN", "synonyms": "URSODEOXYCHOLIC ACID"}, {"molecule_synonym": "Ursodeoxycholic acid", "syn_type": "OTHER", "synonyms": "URSODEOXYCHOLIC ACID"}, {"molecule_synonym": "Ursodesoxycholic acid", "syn_type": "JAN", "synonyms": "URSODESOXYCHOLIC ACID"}, {"molecule_synonym": "Ursodesoxycholic acid", "syn_type": "OTHER", "synonyms": "URSODESOXYCHOLIC ACID"}, {"molecule_synonym": "Ursodiol", "syn_type": "FDA", "synonyms": "URSODIOL"}, {"molecule_synonym": "Ursodiol", "syn_type": "MERCK_INDEX", "synonyms": "URSODIOL"}, {"molecule_synonym": "Ursodiol", "syn_type": "OTHER", "synonyms": "URSODIOL"}, {"molecule_synonym": "Ursodiol", "syn_type": "TRADE_NAME", "synonyms": "URSODIOL"}, {"molecule_synonym": "Ursodiol", "syn_type": "USAN", "synonyms": "URSODIOL"}, {"molecule_synonym": "Ursodiol", "syn_type": "USP", "synonyms": "URSODIOL"}, {"molecule_synonym": "Ursofalk", "syn_type": "TRADE_NAME", "synonyms": "URSOFALK"}, {"molecule_synonym": "Urso forte", "syn_type": "TRADE_NAME", "synonyms": "URSO FORTE"}, {"molecule_synonym": "Ursogal", "syn_type": "TRADE_NAME", "synonyms": "URSOGAL"}, {"molecule_synonym": "Ursonorm", "syn_type": "OTHER", "synonyms": "URSONORM"}], "molecule_type": "Small molecule", "natural_product": 1, "oral": true, "orphan": 0, "parenteral": false, "polymer_flag": 0, "pref_name": "URSODIOL", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": true, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": 1988, "veterinary": 0, "withdrawn_flag": false}