{"atc_classifications": ["D10AD51", "L01XF01", "D10AD01"], "availability_type": 1, "biotherapeutic": null, "black_box_warning": 1, "chemical_probe": 0, "chirality": 2, "cross_references": [{"xref_id": "tretinoin", "xref_name": "tretinoin", "xref_src": "DailyMed"}], "dosed_ingredient": true, "first_approval": 1971, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "4.0", "molecule_chembl_id": "CHEMBL38", "molecule_hierarchy": {"active_chembl_id": "CHEMBL38", "molecule_chembl_id": "CHEMBL38", "parent_chembl_id": "CHEMBL38"}, "molecule_properties": {"alogp": "5.60", "aromatic_rings": 0, "full_molformula": "C20H28O2", "full_mwt": "300.44", "hba": 1, "hbd": 1, "heavy_atoms": 22, "mw_freebase": "300.44", "np_likeness_score": "2.31", "num_ro5_violations": 1, "psa": "37.30", "qed_weighted": "0.53", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1", "molfile": "\n RDKit 2D\n\n 22 22 0 0 0 0 0 0 0 0999 V2000\n -0.9667 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3500 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9667 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5792 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2625 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9417 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1000 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3292 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8750 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7167 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4875 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -3.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1708 -4.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5792 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1875 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3500 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9375 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2333 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1875 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3292 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8750 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 2 0\n 4 1 1 0\n 5 2 2 0\n 6 9 2 0\n 7 6 1 0\n 8 12 1 0\n 9 11 1 0\n 10 5 1 0\n 11 8 2 0\n 12 10 2 0\n 13 7 2 0\n 14 7 1 0\n 15 3 1 0\n 16 4 1 0\n 17 3 1 0\n 18 4 1 0\n 19 4 1 0\n 20 16 1 0\n 21 9 1 0\n 22 10 1 0\n 15 20 1 0\nM END\n> \nCHEMBL38\n\n> \nTRETINOIN", "standard_inchi": "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+", "standard_inchi_key": "SHGAZHPCJJPHSC-YCNIQYBTSA-N"}, "molecule_synonyms": [{"molecule_synonym": "Aberel", "syn_type": "OTHER", "synonyms": "ABEREL"}, {"molecule_synonym": "Acticin", "syn_type": "TRADE_NAME", "synonyms": "ACTICIN"}, {"molecule_synonym": "All-trans retinoic acid", "syn_type": "OTHER", "synonyms": "ALL-TRANS RETINOIC ACID"}, {"molecule_synonym": "All-trans-retinoic acid", "syn_type": "OTHER", "synonyms": "ALL-TRANS-RETINOIC ACID"}, {"molecule_synonym": "Altreno", "syn_type": "TRADE_NAME", "synonyms": "ALTRENO"}, {"molecule_synonym": "Atralin", "syn_type": "TRADE_NAME", "synonyms": "ATRALIN"}, {"molecule_synonym": "Avita", "syn_type": "TRADE_NAME", "synonyms": "AVITA"}, {"molecule_synonym": "Eudyna", "syn_type": "OTHER", "synonyms": "EUDYNA"}, {"molecule_synonym": "Kerlocal", "syn_type": "OTHER", "synonyms": "KERLOCAL"}, {"molecule_synonym": "NSC-122758", "syn_type": "RESEARCH_CODE", "synonyms": "NSC-122758"}, {"molecule_synonym": "Oristar rna", "syn_type": "OTHER", "synonyms": "ORISTAR RNA"}, {"molecule_synonym": "Renova", "syn_type": "TRADE_NAME", "synonyms": "RENOVA"}, {"molecule_synonym": "Retin a", "syn_type": "OTHER", "synonyms": "RETIN A"}, {"molecule_synonym": "Retin-a", "syn_type": "TRADE_NAME", "synonyms": "RETIN-A"}, {"molecule_synonym": "Retin-a micro", "syn_type": "TRADE_NAME", "synonyms": "RETIN-A MICRO"}, {"molecule_synonym": "Retin-a-micro", "syn_type": "TRADE_NAME", "synonyms": "RETIN-A-MICRO"}, {"molecule_synonym": "Retinoic acid", "syn_type": "MERCK_INDEX", "synonyms": "RETINOIC ACID"}, {"molecule_synonym": "Tretinoin", "syn_type": "ATC", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoin", "syn_type": "BAN", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoin", "syn_type": "BNF", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoin", "syn_type": "FDA", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoin", "syn_type": "INN", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoin", "syn_type": "JAN", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoin", "syn_type": "OTHER", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoin", "syn_type": "TRADE_NAME", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoin", "syn_type": "USAN", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoin", "syn_type": "USP", "synonyms": "TRETINOIN"}, {"molecule_synonym": "Tretinoina", "syn_type": "INN_SPANISH", "synonyms": "TRETINOINA"}, {"molecule_synonym": "Tretinoin component of solage", "syn_type": "TRADE_NAME", "synonyms": "TRETINOIN COMPONENT OF SOLAGE"}, {"molecule_synonym": "Tretinoin component of tri-luma", "syn_type": "TRADE_NAME", "synonyms": "TRETINOIN COMPONENT OF TRI-LUMA"}, {"molecule_synonym": "Tretinoin component of twyneo", "syn_type": "TRADE_NAME", "synonyms": "TRETINOIN COMPONENT OF TWYNEO"}, {"molecule_synonym": "Tretinoin component of veltin", "syn_type": "TRADE_NAME", "synonyms": "TRETINOIN COMPONENT OF VELTIN"}, {"molecule_synonym": "Tretinoin component of ziana", "syn_type": "TRADE_NAME", "synonyms": "TRETINOIN COMPONENT OF ZIANA"}, {"molecule_synonym": "Tretinoine", "syn_type": "INN_FRENCH", "synonyms": "TRETINOINE"}, {"molecule_synonym": "Tretin-x", "syn_type": "TRADE_NAME", "synonyms": "Tretin-X"}, {"molecule_synonym": "Vesanoid", "syn_type": "TRADE_NAME", "synonyms": "VESANOID"}], "molecule_type": "Small molecule", "natural_product": 1, "oral": true, "orphan": 0, "parenteral": false, "polymer_flag": 0, "pref_name": "TRETINOIN", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": true, "topical": true, "usan_stem": "-retin-", "usan_stem_definition": "retinol derivatives", "usan_substem": "-retin-", "usan_year": 1970, "veterinary": 0, "withdrawn_flag": false}