NPASS drugs

Drug Information

Drug ID:	NPD2546
Drug Name:	Riboflavin 5'-Phosphate
Molecular Formula:	C17H21N4O9P
Canonical SMILES:	O[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2O)C
Standard InCHI:	InChI=1S/C17H21N4O9P/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)/t11-,12+,14-/m0/s1
Standard InCHIKey:	FVTCRASFADXXNN-SCRDCRAPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2546

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.

Range	Similarity Score Range
0-0.1	168
0.1-0.2	1172
0.2-0.3	9710
0.3-0.4	14475
0.4-0.5	3904
0.5-0.6	1425
0.6-0.7	32
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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

NPD2546 OpenBabel08211702172D 37 39 0 0 1 0 0 0 0 0999 V2000 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 21 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 5 1 6 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 6 1 6 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 24 1 6 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 26 2 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 27 31 1 0 0 0 0 27 36 1 0 0 0 0 28 31 1 0 0 0 0 28 37 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	456.10
ALogP	-2.1823
MLogP	1.79
XLogP	-1.162
HDA	13
HBD	6
Rotatable Bonds	15
TPSA	214.88
RO5 Violation	2