NPASS drugs

Drug Information

Drug ID:	NPD65
Drug Name:	Ferrous Gluconate
Molecular Formula:	2C6H12O7.Fe.H2O
Canonical SMILES:	OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.O.[Fe+2]
Standard InCHI:	InChI=1S/2C6H12O7.Fe.H2O/c27-1-2(8)3(9)4(10)5(11)6(12)13;;/h22-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+,5-;;/m11../s1
Standard InCHIKey:	BJBSKTPEFSQVHL-XRDLMGPZSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD65

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	770
0.1-0.2	5795
0.2-0.3	13146
0.3-0.4	7367
0.4-0.5	3237
0.5-0.6	479
0.6-0.7	62
0.7-0.8	22
0.8-0.85	4
0.85-0.9	4
0.9-0.95	2
0.95-1	2

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	NPC277878
High Similarity	0.9796	NPC196612
High Similarity	0.9057	NPC220922
High Similarity	0.9057	NPC293692
High Similarity	0.8776	NPC172086
High Similarity	0.8776	NPC247546
High Similarity	0.8727	NPC323945
High Similarity	0.8571	NPC320296
Intermediate Similarity	0.8276	NPC258690
Intermediate Similarity	0.8276	NPC317651
Intermediate Similarity	0.8163	NPC242655
Intermediate Similarity	0.8163	NPC38891
Intermediate Similarity	0.7963	NPC323401
Intermediate Similarity	0.7963	NPC19676
Intermediate Similarity	0.7917	NPC35661
Intermediate Similarity	0.7818	NPC6883
Intermediate Similarity	0.78	NPC270088
Intermediate Similarity	0.7755	NPC228782
Intermediate Similarity	0.7755	NPC259982
Intermediate Similarity	0.7755	NPC313565
Intermediate Similarity	0.7742	NPC32148
Intermediate Similarity	0.7551	NPC97444
Intermediate Similarity	0.7551	NPC192402
Intermediate Similarity	0.7551	NPC121018
Intermediate Similarity	0.7551	NPC100742
Intermediate Similarity	0.7551	NPC19044
Intermediate Similarity	0.7551	NPC24751
Intermediate Similarity	0.7547	NPC46254
Intermediate Similarity	0.7544	NPC3547
Intermediate Similarity	0.7222	NPC293378
Intermediate Similarity	0.7188	NPC53879
Intermediate Similarity	0.7188	NPC57788
Intermediate Similarity	0.7018	NPC65985
Intermediate Similarity	0.7	NPC320331
Remote Similarity	0.6949	NPC198377
Remote Similarity	0.6909	NPC328954
Remote Similarity	0.6885	NPC17935
Remote Similarity	0.6833	NPC61567
Remote Similarity	0.678	NPC68743
Remote Similarity	0.678	NPC60830
Remote Similarity	0.6727	NPC131770
Remote Similarity	0.6727	NPC200618
Remote Similarity	0.6721	NPC179624
Remote Similarity	0.6667	NPC293908
Remote Similarity	0.6667	NPC325034
Remote Similarity	0.6667	NPC86412
Remote Similarity	0.6667	NPC192065
Remote Similarity	0.6667	NPC317203
Remote Similarity	0.6667	NPC66052
Remote Similarity	0.6604	NPC319680
Remote Similarity	0.6571	NPC125164
Remote Similarity	0.6562	NPC268243
Remote Similarity	0.6531	NPC159089
Remote Similarity	0.6531	NPC5505
Remote Similarity	0.6491	NPC90904
Remote Similarity	0.6452	NPC320032
Remote Similarity	0.64	NPC109026
Remote Similarity	0.6379	NPC100096
Remote Similarity	0.6333	NPC469937
Remote Similarity	0.6333	NPC23155
Remote Similarity	0.6333	NPC320588
Remote Similarity	0.6333	NPC53463
Remote Similarity	0.6327	NPC168052
Remote Similarity	0.6327	NPC250870
Remote Similarity	0.6327	NPC191084
Remote Similarity	0.6308	NPC325773
Remote Similarity	0.6275	NPC128713
Remote Similarity	0.6269	NPC241949
Remote Similarity	0.625	NPC328710
Remote Similarity	0.625	NPC18224
Remote Similarity	0.619	NPC322855
Remote Similarity	0.6176	NPC469925
Remote Similarity	0.6154	NPC316217
Remote Similarity	0.6154	NPC222792
Remote Similarity	0.6119	NPC76881
Remote Similarity	0.6119	NPC12040
Remote Similarity	0.6111	NPC310220
Remote Similarity	0.6081	NPC474003
Remote Similarity	0.6061	NPC106216
Remote Similarity	0.6061	NPC88898
Remote Similarity	0.6042	NPC197207
Remote Similarity	0.6042	NPC127074
Remote Similarity	0.6042	NPC149070
Remote Similarity	0.6042	NPC187058
Remote Similarity	0.6042	NPC182541
Remote Similarity	0.6038	NPC227707
Remote Similarity	0.6038	NPC102981
Remote Similarity	0.6038	NPC99573
Remote Similarity	0.6038	NPC88278
Remote Similarity	0.6038	NPC266553
Remote Similarity	0.6038	NPC111882
Remote Similarity	0.6027	NPC473948
Remote Similarity	0.6	NPC320240
Remote Similarity	0.6	NPC28526
Remote Similarity	0.6	NPC29721
Remote Similarity	0.6	NPC70756
Remote Similarity	0.5965	NPC324004
Remote Similarity	0.5965	NPC328497
Remote Similarity	0.5942	NPC206601
Remote Similarity	0.5926	NPC322956
Remote Similarity	0.5926	NPC325307
Remote Similarity	0.5918	NPC125575
Remote Similarity	0.5918	NPC175342
Remote Similarity	0.5909	NPC469923
Remote Similarity	0.5882	NPC134782
Remote Similarity	0.5882	NPC1037
Remote Similarity	0.5867	NPC141195
Remote Similarity	0.5867	NPC47844
Remote Similarity	0.5862	NPC106872
Remote Similarity	0.5857	NPC250619
Remote Similarity	0.5857	NPC50228
Remote Similarity	0.5857	NPC97736
Remote Similarity	0.5849	NPC94368
Remote Similarity	0.5846	NPC68974
Remote Similarity	0.5846	NPC470363
Remote Similarity	0.5846	NPC475821
Remote Similarity	0.5833	NPC198126
Remote Similarity	0.5833	NPC96322
Remote Similarity	0.5818	NPC289686
Remote Similarity	0.5811	NPC228411
Remote Similarity	0.58	NPC127142
Remote Similarity	0.5789	NPC255377
Remote Similarity	0.5789	NPC69445
Remote Similarity	0.5789	NPC73906
Remote Similarity	0.5789	NPC21209
Remote Similarity	0.5789	NPC165846
Remote Similarity	0.5789	NPC199857
Remote Similarity	0.5789	NPC470014
Remote Similarity	0.5789	NPC289758
Remote Similarity	0.5789	NPC92246
Remote Similarity	0.5789	NPC285364
Remote Similarity	0.5789	NPC176017
Remote Similarity	0.5789	NPC133771
Remote Similarity	0.5781	NPC327895
Remote Similarity	0.5781	NPC93861
Remote Similarity	0.5781	NPC43169
Remote Similarity	0.5781	NPC112224
Remote Similarity	0.5775	NPC241265
Remote Similarity	0.5775	NPC211428
Remote Similarity	0.5775	NPC285003
Remote Similarity	0.5769	NPC317945
Remote Similarity	0.5769	NPC297440
Remote Similarity	0.5769	NPC206924
Remote Similarity	0.5763	NPC304162
Remote Similarity	0.5758	NPC469921
Remote Similarity	0.5753	NPC474100
Remote Similarity	0.5753	NPC475232
Remote Similarity	0.5753	NPC51249
Remote Similarity	0.5753	NPC475260
Remote Similarity	0.5753	NPC473699
Remote Similarity	0.5753	NPC473775
Remote Similarity	0.5753	NPC326024
Remote Similarity	0.5741	NPC240109
Remote Similarity	0.5738	NPC317680
Remote Similarity	0.5714	NPC65359
Remote Similarity	0.5714	NPC320624
Remote Similarity	0.5714	NPC76217
Remote Similarity	0.5714	NPC318951
Remote Similarity	0.5714	NPC307739
Remote Similarity	0.5714	NPC76051
Remote Similarity	0.5714	NPC286842
Remote Similarity	0.5694	NPC321873
Remote Similarity	0.569	NPC252918
Remote Similarity	0.569	NPC321087
Remote Similarity	0.569	NPC230789
Remote Similarity	0.569	NPC277475
Remote Similarity	0.5686	NPC325165
Remote Similarity	0.5676	NPC317212
Remote Similarity	0.5672	NPC10659
Remote Similarity	0.566	NPC268826
Remote Similarity	0.5658	NPC214030
Remote Similarity	0.5658	NPC83108
Remote Similarity	0.5652	NPC476330
Remote Similarity	0.5652	NPC323477
Remote Similarity	0.5647	NPC469627
Remote Similarity	0.5634	NPC319007
Remote Similarity	0.5634	NPC82315
Remote Similarity	0.5616	NPC185419
Remote Similarity	0.5616	NPC184550
Remote Similarity	0.5614	NPC107091
Remote Similarity	0.5614	NPC207656
Remote Similarity	0.56	NPC217725
Remote Similarity	0.56	NPC179922

Drug Structure

NPD65 OpenBabel08201723032D 40 36 0 0 1 0 0 0 0 0999 V2000 3.2803 -4.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -3.7059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3633 -2.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2803 -2.1176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1973 -2.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1143 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -5.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -4.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -2.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -3.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 -2.6471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8409 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7579 -2.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7579 -3.7059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8409 -4.2353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9240 -3.7059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0070 -4.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8409 -1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6749 -2.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6749 -4.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8409 -5.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -2.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0070 -5.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 -3.7059 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2641 -2.3195 0.0000 Fe 0 2 0 0 0 15 0 0 0 0 0 0 0.5294 -7.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -5.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -3.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -1.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -0.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -4.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -0.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5919 -2.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6749 -5.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7579 -5.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0070 -2.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -7.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -7.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 6 0 0 0 5 6 1 6 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 14 20 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 1 0 0 0 17 18 1 0 0 0 0 17 23 1 6 0 0 0 18 19 1 6 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 M CHG 3 13 -1 26 -1 27 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	195.05
ALogP	-3.5158
MLogP	1.35
XLogP	-4.22
HDA	7
HBD	5
Rotatable Bonds	11
TPSA	141.28
RO5 Violation	0