Drug Information

Drug ID:  NPD2545
Drug Name:  Riboflavin 5'-Phosphate Sodium
Molecular Formula:  C17H21N4O9P.Na
Canonical SMILES:  O[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2[O-])C.[Na+]
Standard InCHI:  InChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/p-1/t11-,12+,14-;/m0./s1
Standard InCHIKey:  OHSHFZJLPYLRIP-BMZHGHOISA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2545

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC300631
High Similarity 0.9536 NPC94167
High Similarity 0.9536 NPC172937
Intermediate Similarity 0.7295 NPC158055
Remote Similarity 0.673 NPC328683
Remote Similarity 0.673 NPC283130
Remote Similarity 0.6592 NPC154478
Remote Similarity 0.6389 NPC84317
Remote Similarity 0.6359 NPC471195
Remote Similarity 0.6359 NPC471196
Remote Similarity 0.631 NPC53044
Remote Similarity 0.6215 NPC324445
Remote Similarity 0.6213 NPC325479
Remote Similarity 0.619 NPC226662
Remote Similarity 0.6188 NPC471132
Remote Similarity 0.6146 NPC133261
Remote Similarity 0.6129 NPC138293
Remote Similarity 0.6129 NPC113056
Remote Similarity 0.6125 NPC288232
Remote Similarity 0.6108 NPC27904
Remote Similarity 0.6094 NPC14849
Remote Similarity 0.6068 NPC295548
Remote Similarity 0.6062 NPC147298
Remote Similarity 0.6062 NPC131450
Remote Similarity 0.6062 NPC182057
Remote Similarity 0.6058 NPC470786
Remote Similarity 0.6057 NPC243162
Remote Similarity 0.6047 NPC184437
Remote Similarity 0.6036 NPC259098
Remote Similarity 0.6036 NPC197680
Remote Similarity 0.6033 NPC477157
Remote Similarity 0.6033 NPC477156
Remote Similarity 0.6022 NPC68650
Remote Similarity 0.601 NPC473815
Remote Similarity 0.601 NPC225400
Remote Similarity 0.6 NPC104345
Remote Similarity 0.599 NPC328611
Remote Similarity 0.5981 NPC472538
Remote Similarity 0.5981 NPC471155
Remote Similarity 0.5967 NPC321617
Remote Similarity 0.5964 NPC252878
Remote Similarity 0.5959 NPC129624
Remote Similarity 0.5952 NPC270241
Remote Similarity 0.5951 NPC313449
Remote Similarity 0.5944 NPC472100
Remote Similarity 0.5939 NPC245741
Remote Similarity 0.5928 NPC474082
Remote Similarity 0.5928 NPC46427
Remote Similarity 0.5928 NPC326575
Remote Similarity 0.5928 NPC175726
Remote Similarity 0.592 NPC300299
Remote Similarity 0.5909 NPC307396
Remote Similarity 0.5909 NPC62510
Remote Similarity 0.5907 NPC248862
Remote Similarity 0.5904 NPC71079
Remote Similarity 0.5904 NPC85651
Remote Similarity 0.5889 NPC116519
Remote Similarity 0.5882 NPC97100
Remote Similarity 0.5882 NPC473375
Remote Similarity 0.5879 NPC291759
Remote Similarity 0.5876 NPC472122
Remote Similarity 0.5876 NPC24594
Remote Similarity 0.5876 NPC475607
Remote Similarity 0.5874 NPC106118
Remote Similarity 0.5873 NPC474217
Remote Similarity 0.5867 NPC475685
Remote Similarity 0.5856 NPC264589
Remote Similarity 0.5854 NPC192209
Remote Similarity 0.5854 NPC471199
Remote Similarity 0.5851 NPC320064
Remote Similarity 0.5851 NPC477158
Remote Similarity 0.5846 NPC474081
Remote Similarity 0.5843 NPC476990
Remote Similarity 0.5842 NPC471130
Remote Similarity 0.5842 NPC85918
Remote Similarity 0.5833 NPC472103
Remote Similarity 0.5829 NPC1390
Remote Similarity 0.5829 NPC133591
Remote Similarity 0.5829 NPC62104
Remote Similarity 0.5825 NPC475594
Remote Similarity 0.5824 NPC254798
Remote Similarity 0.582 NPC35510
Remote Similarity 0.582 NPC472117
Remote Similarity 0.582 NPC253667
Remote Similarity 0.582 NPC476231
Remote Similarity 0.582 NPC88970
Remote Similarity 0.5816 NPC475094
Remote Similarity 0.5814 NPC314431
Remote Similarity 0.5812 NPC127730
Remote Similarity 0.5812 NPC278366
Remote Similarity 0.581 NPC477155
Remote Similarity 0.5808 NPC202521
Remote Similarity 0.5808 NPC477159
Remote Similarity 0.5808 NPC19679
Remote Similarity 0.5802 NPC296163
Remote Similarity 0.58 NPC38823
Remote Similarity 0.58 NPC282092
Remote Similarity 0.58 NPC207033
Remote Similarity 0.5789 NPC319766
Remote Similarity 0.5789 NPC476950
Remote Similarity 0.5787 NPC472105
Remote Similarity 0.5787 NPC187827
Remote Similarity 0.5786 NPC164802
Remote Similarity 0.5781 NPC319456
Remote Similarity 0.5781 NPC469462
Remote Similarity 0.578 NPC248601
Remote Similarity 0.5779 NPC470003
Remote Similarity 0.5769 NPC470497
Remote Similarity 0.5767 NPC73655
Remote Similarity 0.5765 NPC325013
Remote Similarity 0.5765 NPC68354
Remote Similarity 0.5763 NPC287358
Remote Similarity 0.576 NPC471192
Remote Similarity 0.5756 NPC101372
Remote Similarity 0.5756 NPC221687
Remote Similarity 0.5752 NPC89987
Remote Similarity 0.5751 NPC280548
Remote Similarity 0.5747 NPC476685
Remote Similarity 0.5747 NPC476689
Remote Similarity 0.5747 NPC476687
Remote Similarity 0.5746 NPC314186
Remote Similarity 0.5744 NPC472586
Remote Similarity 0.574 NPC6975
Remote Similarity 0.5739 NPC472207
Remote Similarity 0.5738 NPC212799
Remote Similarity 0.5737 NPC471051
Remote Similarity 0.5737 NPC471052
Remote Similarity 0.5737 NPC471053
Remote Similarity 0.5736 NPC474041
Remote Similarity 0.5736 NPC475761
Remote Similarity 0.5736 NPC270009
Remote Similarity 0.5736 NPC472443
Remote Similarity 0.573 NPC475763
Remote Similarity 0.573 NPC83214
Remote Similarity 0.573 NPC476259
Remote Similarity 0.573 NPC239762
Remote Similarity 0.573 NPC163392
Remote Similarity 0.5729 NPC472110
Remote Similarity 0.5729 NPC472109
Remote Similarity 0.5729 NPC139291
Remote Similarity 0.5729 NPC472108
Remote Similarity 0.5728 NPC472539
Remote Similarity 0.5728 NPC470787
Remote Similarity 0.5728 NPC472540
Remote Similarity 0.5723 NPC9856
Remote Similarity 0.5722 NPC52748
Remote Similarity 0.5721 NPC320968
Remote Similarity 0.5714 NPC107160
Remote Similarity 0.5714 NPC287401
Remote Similarity 0.5714 NPC291359
Remote Similarity 0.5707 NPC217804
Remote Similarity 0.5707 NPC22883
Remote Similarity 0.5707 NPC5719
Remote Similarity 0.5707 NPC313757
Remote Similarity 0.5707 NPC210377
Remote Similarity 0.5707 NPC15840
Remote Similarity 0.5706 NPC187036
Remote Similarity 0.57 NPC472542
Remote Similarity 0.57 NPC472541
Remote Similarity 0.5695 NPC98371
Remote Similarity 0.5695 NPC313884
Remote Similarity 0.5686 NPC243716
Remote Similarity 0.5686 NPC276430
Remote Similarity 0.5683 NPC478039
Remote Similarity 0.5682 NPC313352
Remote Similarity 0.5678 NPC475962
Remote Similarity 0.5677 NPC472106
Remote Similarity 0.5677 NPC470508
Remote Similarity 0.5673 NPC149708
Remote Similarity 0.5673 NPC470499
Remote Similarity 0.5673 NPC474926
Remote Similarity 0.5671 NPC205652
Remote Similarity 0.5667 NPC470301
Remote Similarity 0.5667 NPC471512
Remote Similarity 0.5667 NPC2823
Remote Similarity 0.5667 NPC22082
Remote Similarity 0.5667 NPC186284
Remote Similarity 0.5663 NPC189812
Remote Similarity 0.5663 NPC475097
Remote Similarity 0.5663 NPC37423
Remote Similarity 0.5663 NPC329688
Remote Similarity 0.5663 NPC275305
Remote Similarity 0.5662 NPC15384
Remote Similarity 0.5662 NPC244425
Remote Similarity 0.5655 NPC326232
Remote Similarity 0.5654 NPC472120
Remote Similarity 0.5654 NPC472101
Remote Similarity 0.5652 NPC2501
Remote Similarity 0.565 NPC64216
Remote Similarity 0.565 NPC472444
Remote Similarity 0.5648 NPC63040
Remote Similarity 0.5648 NPC278887
Remote Similarity 0.5646 NPC32200
Remote Similarity 0.5645 NPC122590
Remote Similarity 0.5642 NPC307357
Remote Similarity 0.5642 NPC46098
Remote Similarity 0.5642 NPC268841
Remote Similarity 0.5641 NPC158129
Remote Similarity 0.564 NPC155143
Remote Similarity 0.5637 NPC95783

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  455.10
ALogP  -2.8601
MLogP  1.79
XLogP  -1.162
HDA  13
HBD  5
Rotatable Bonds  15
TPSA  217.71
RO5 Violation  1