1.0 2016-09-30 22:48:57 UTC 2020-05-11 20:48:54 UTC BMDB0001915 BMDB01915 Alendronic acid (4-Amino-1-hydroxybutylidene)bisphosphonic acid Acide alendronique Acido alendronico Acidum alendronicum Alendronate (4-Amino-1-hydroxybutylidene)bisphosphonate 4-Amino-1-hydroxybutylidene 1,1-biphosphonate Alendronate monosodium salt, trihydrate Alendronate sodium Aminohydroxybutane bisphosphonate Fosamax Alendronate sodium hydrate Sodium, alendronate 4 amino 1 Hydroxybutylidene 1,1 biphosphonate Bisphosphonate, aminohydroxybutane C4H13NO7P2 249.096 249.016724799 (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid alendronate 66376-36-1 NCCCC(O)(P(O)(O)=O)P(O)(O)=O InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) OGSPWJRAVKPPFI-UHFFFAOYSA-N belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Organic compounds Organic acids and derivatives Organic phosphonic acids and derivatives Bisphosphonates Bisphosphonates Hydrocarbon derivatives Monoalkylamines Organic oxides Organic phosphonic acids Organooxygen compounds Organophosphorus compounds Organopnictogen compounds Aliphatic acyclic compound Amine Bisphosphonate Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organophosphonic acid Organophosphorus compound Organopnictogen compound Primary aliphatic amine Primary amine Aliphatic acyclic compounds 1,1-bis(phosphonic acid) primary amino compound Solid logp -1.34 ALOGPS logs -1.17 ALOGPS logp -4.2 ChemAxon pka_strongest_acidic 0.69 ChemAxon pka_strongest_basic 9.91 ChemAxon iupac (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid ChemAxon average_mass 249.096 ChemAxon mono_mass 249.016724799 ChemAxon smiles NCCCC(O)(P(O)(O)=O)P(O)(O)=O ChemAxon formula C4H13NO7P2 ChemAxon inchi InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) ChemAxon inchikey OGSPWJRAVKPPFI-UHFFFAOYSA-N ChemAxon polar_surface_area 161.31 ChemAxon refractivity 47.37 ChemAxon polarizability 19.4 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 7115 Specdb::CMs 38183 Specdb::CMs 130592 Specdb::CMs 138326 Specdb::MsMs 1828 Specdb::MsMs 1829 Specdb::MsMs 1830 Specdb::MsMs 251787 Specdb::MsMs 251788 Specdb::MsMs 251789 Specdb::MsMs 271728 Specdb::MsMs 271729 Specdb::MsMs 271730 Specdb::MsMs 2319896 Specdb::MsMs 2319897 Specdb::MsMs 2319898 Specdb::MsMs 2618351 Specdb::MsMs 2618352 Specdb::MsMs 2618353 Specdb::NmrOneD 148600 Specdb::NmrOneD 148601 Specdb::NmrOneD 148602 Specdb::NmrOneD 148603 Specdb::NmrOneD 148604 Specdb::NmrOneD 148605 Specdb::NmrOneD 148606 Specdb::NmrOneD 148607 Specdb::NmrOneD 148608 Specdb::NmrOneD 148609 Specdb::NmrOneD 148610 Specdb::NmrOneD 148611 Specdb::NmrOneD 148612 Specdb::NmrOneD 148613 Specdb::NmrOneD 148614 Specdb::NmrOneD 148615 Specdb::NmrOneD 148616 Specdb::NmrOneD 148617 Specdb::NmrOneD 148618 Specdb::NmrOneD 148619 Intestine Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 DB00630 FDB022734 2088 2004 2567 C07752 ALENDRONATE Alendronic_acid 818