Risedronate



Compound IDCDAMM00482
Common nameRisedronate
IUPAC name(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
Molecular formulaC7H11NO7P2

Experimental data

Retention time8.81
Adduct[M+H]+
Actual mz284.012
Theoretical mz284.008
Error11.7
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.5377

Identifiers and class information

Inchi keyIIDJRNMFWXDHID-UHFFFAOYSA-N
SmilesO=P(O)(O)C(O)(CC=1C=NC=CC1)P(=O)(O)O
SuperclassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)4
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)9
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)283.114
Computed dipole moment(dipole)6.445
Total solvent accessible surface area (SASA)426.238
Hydrophobic component of SASA (FOSA)22.245
Hydrophilic component of SASA (FISA)269.175
Pie component of the SASA (PISA)131.955
Weakly polar component of the SASA (WPSA)2.862
Total solvent accesible volume (volume)738.731
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)8.25
Free energy of solvation of dipole (dip^2/V)0.0562347
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0193554
Globularity descriptor (glob)0.927194
Predicted polarizability in cubic angstroms (QPpolrz)18.891
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.504
Predicted octanol/gas partition coefficient (QPlogPoct)13.021
Predicted water/gas partition coefficient (QPlogPw)11.08
Predicted octanol/water partition coefficient (QPlogPo/w)1.021
Predicted aqueous solubility (QPlogS)-0.055
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.127
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)3.891
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.451
Predicted brain/blood partition coefficient (QPlogBB)-2.059
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.074
Predicted skin permeability, log Kp (QPlogKp)-5.151
PM3 calculated ionization potential (IP(ev))9.514
PM3 calculated electron affinity (EA(eV))0.417
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-1.816
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)26.731
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)148.913
Number of nitrogen and oxygen atoms (#NandO)8
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P43681CHRNA4Neuronal acetylcholine receptor; alpha4/beta2T70967SEA
P36544CHRNA7Neuronal acetylcholine receptor protein alpha-7 subunitT34429SEA
P15144ANPEPAminopeptidase NT67272SEA
P11509CYP2A6Cytochrome P450 2A6T06455SEA
Q14416GRM2Metabotropic glutamate receptor 2T62820SEA
P15538CYP11B1Cytochrome P450 11B1T84621SEA
P25105PTAFRPlatelet activating factor receptorT87023SEA
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
P43490NAMPTNicotinamide phosphoribosyltransferaseT54582SEA
P17787CHRNB2Nicotinic acetylcholine receptor alpha2/beta2T82543SEA
O95749GGPS1GeranyltranstransferaseT86528SwissTargetPrediction and SEA
P24557TBXAS1Thromboxane-A synthaseT78356SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
Q9UG96ICH2Caspase-4T53469SEA
Q6DJV7ICH3Caspase-5T89565SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T70967DI0029Aneurysm/dissection[ICD-11: BD50]P43681CHRNA4
T70967DI0191Hypertensive crisis[ICD-11: BA03]P43681CHRNA4
T70967DI0196Hypotension[ICD-11: BA20-BA21]P43681CHRNA4
T34429DI0101Corneal disease[ICD-11: 9A76-9A78]P36544CHRNA7
T34429DI0370Schizophrenia[ICD-11: 6A20]P36544CHRNA7
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T06455DI0283Mycosis fungoides[ICD-11: 2B01]P11509CYP2A6
T06455DI0351Psoriasis[ICD-11: EA90]P11509CYP2A6
T62820DI0025Alzheimer disease[ICD-11: 8A20]Q14416GRM2
T62820DI0051Bipolar disorder[ICD-11: 6A60]Q14416GRM2
T62820DI0116Dengue fever[ICD-11: 1D2Z]Q14416GRM2
T62820DI0117Depression[ICD-11: 6A70-6A7Z]Q14416GRM2
T62820DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]Q14416GRM2
T62820DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]Q14416GRM2
T62820DI0308Obesity[ICD-11: 5B80-5B81]Q14416GRM2
T62820DI0354Psychotic disorder[ICD-11: 6A20-6A25]Q14416GRM2
T62820DI0370Schizophrenia[ICD-11: 6A20]Q14416GRM2
T84621DI0062Breast cancer[ICD-11: 2C60-2C6Y]P15538CYP11B1
T84621DI0108Cushing syndrome[ICD-11: 5A70]P15538CYP11B1
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T54582DI0231Leukaemia[ICD-11: 2A60-2B33]P43490NAMPT
T54582DI0241Lymphoma[ICD-11: 2A80-2A86]P43490NAMPT
T54582DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P43490NAMPT
T82543DI0301Nicotine use disorder[ICD-11: 6C4A]P17787CHRNB2
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

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