NPASS drugs

Drug Information

Drug ID:	NPD898
Drug Name:	Calcium Glubionate
Molecular Formula:	C12H22O12.C6H12O7.Ca
Canonical SMILES:	OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Ca+2]
Standard InCHI:	InChI=1S/C12H22O12.C6H12O7.Ca/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;/m11./s1
Standard InCHIKey:	YPCRNBPOUVJVMU-LCGAVOCYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD898

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	531
0.1-0.2	4382
0.2-0.3	10451
0.3-0.4	9200
0.4-0.5	4510
0.5-0.6	1517
0.6-0.7	231
0.7-0.8	58
0.8-0.85	5
0.85-0.9	2
0.9-0.95	2
0.95-1	1

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	NPC32148
High Similarity	0.9048	NPC317651
High Similarity	0.9048	NPC258690
High Similarity	0.875	NPC268243
High Similarity	0.8548	NPC220922
Intermediate Similarity	0.8413	NPC320032
Intermediate Similarity	0.8209	NPC76881
Intermediate Similarity	0.8209	NPC12040
Intermediate Similarity	0.8182	NPC325773
Intermediate Similarity	0.8125	NPC322855
Intermediate Similarity	0.7971	NPC206601
Intermediate Similarity	0.7969	NPC293692
Intermediate Similarity	0.7903	NPC196612
Intermediate Similarity	0.7857	NPC250619
Intermediate Similarity	0.7857	NPC97736
Intermediate Similarity	0.7857	NPC50228
Intermediate Similarity	0.7746	NPC241265
Intermediate Similarity	0.7746	NPC285003
Intermediate Similarity	0.7746	NPC211428
Intermediate Similarity	0.7742	NPC277878
Intermediate Similarity	0.7581	NPC326533
Intermediate Similarity	0.7534	NPC185419
Intermediate Similarity	0.7534	NPC184550
Intermediate Similarity	0.7432	NPC39266
Intermediate Similarity	0.7432	NPC291228
Intermediate Similarity	0.7432	NPC163812
Intermediate Similarity	0.7432	NPC9763
Intermediate Similarity	0.7432	NPC308096
Intermediate Similarity	0.7432	NPC225748
Intermediate Similarity	0.7432	NPC169085
Intermediate Similarity	0.7432	NPC206823
Intermediate Similarity	0.7344	NPC246558
Intermediate Similarity	0.7344	NPC145112
Intermediate Similarity	0.7344	NPC58629
Intermediate Similarity	0.7344	NPC242073
Intermediate Similarity	0.7344	NPC89145
Intermediate Similarity	0.7344	NPC130683
Intermediate Similarity	0.7344	NPC269166
Intermediate Similarity	0.7344	NPC107914
Intermediate Similarity	0.7344	NPC165198
Intermediate Similarity	0.7344	NPC323361
Intermediate Similarity	0.7344	NPC67660
Intermediate Similarity	0.7344	NPC157514
Intermediate Similarity	0.7302	NPC233726
Intermediate Similarity	0.7302	NPC124963
Intermediate Similarity	0.7302	NPC23134
Intermediate Similarity	0.7231	NPC303727
Intermediate Similarity	0.7206	NPC323945
Intermediate Similarity	0.7183	NPC471761
Intermediate Similarity	0.7183	NPC190418
Intermediate Similarity	0.7183	NPC471760
Intermediate Similarity	0.7143	NPC477350
Intermediate Similarity	0.7125	NPC475270
Intermediate Similarity	0.7125	NPC475667
Intermediate Similarity	0.7125	NPC297768
Intermediate Similarity	0.7125	NPC475327
Intermediate Similarity	0.7125	NPC476087
Intermediate Similarity	0.7125	NPC238056
Intermediate Similarity	0.7125	NPC173328
Intermediate Similarity	0.7125	NPC269318
Intermediate Similarity	0.7125	NPC477347
Intermediate Similarity	0.7125	NPC186992
Intermediate Similarity	0.7101	NPC320296
Intermediate Similarity	0.7051	NPC476783
Intermediate Similarity	0.7051	NPC476782
Intermediate Similarity	0.7051	NPC110813
Intermediate Similarity	0.7051	NPC216883
Intermediate Similarity	0.7051	NPC476781
Remote Similarity	0.6984	NPC282143
Remote Similarity	0.6984	NPC157193
Remote Similarity	0.6984	NPC42503
Remote Similarity	0.6984	NPC299781
Remote Similarity	0.6962	NPC475425
Remote Similarity	0.6962	NPC477329
Remote Similarity	0.6962	NPC477323
Remote Similarity	0.6962	NPC477328
Remote Similarity	0.6962	NPC477320
Remote Similarity	0.6962	NPC109887
Remote Similarity	0.6962	NPC477325
Remote Similarity	0.6962	NPC477330
Remote Similarity	0.6962	NPC146380
Remote Similarity	0.6962	NPC477326
Remote Similarity	0.6962	NPC113745
Remote Similarity	0.6962	NPC281563
Remote Similarity	0.6962	NPC133377
Remote Similarity	0.6951	NPC472352
Remote Similarity	0.6951	NPC477332
Remote Similarity	0.6951	NPC60849
Remote Similarity	0.6912	NPC472025
Remote Similarity	0.6912	NPC219040
Remote Similarity	0.6892	NPC67099
Remote Similarity	0.6875	NPC146992
Remote Similarity	0.6875	NPC323574
Remote Similarity	0.6875	NPC477344
Remote Similarity	0.6875	NPC158302
Remote Similarity	0.6875	NPC22742
Remote Similarity	0.6875	NPC294748
Remote Similarity	0.6875	NPC85759
Remote Similarity	0.6875	NPC477346
Remote Similarity	0.6835	NPC474003
Remote Similarity	0.6825	NPC172086
Remote Similarity	0.6825	NPC247546
Remote Similarity	0.6825	NPC14144
Remote Similarity	0.6812	NPC317023
Remote Similarity	0.6812	NPC179624
Remote Similarity	0.6812	NPC34877
Remote Similarity	0.6812	NPC290179
Remote Similarity	0.679	NPC267592
Remote Similarity	0.6774	NPC165846
Remote Similarity	0.6774	NPC199857
Remote Similarity	0.6774	NPC69445
Remote Similarity	0.6774	NPC21209
Remote Similarity	0.6774	NPC73906
Remote Similarity	0.6774	NPC285364
Remote Similarity	0.6774	NPC255377
Remote Similarity	0.6774	NPC176017
Remote Similarity	0.6774	NPC289758
Remote Similarity	0.6774	NPC92246
Remote Similarity	0.6765	NPC148424
Remote Similarity	0.6719	NPC46254
Remote Similarity	0.6711	NPC52268
Remote Similarity	0.6711	NPC53760
Remote Similarity	0.6707	NPC143421
Remote Similarity	0.6707	NPC224953
Remote Similarity	0.6707	NPC477319
Remote Similarity	0.6707	NPC44782
Remote Similarity	0.6707	NPC184915
Remote Similarity	0.6707	NPC259294
Remote Similarity	0.6707	NPC21693
Remote Similarity	0.6707	NPC169345
Remote Similarity	0.6707	NPC119583
Remote Similarity	0.6707	NPC290012
Remote Similarity	0.6707	NPC472205
Remote Similarity	0.6707	NPC236649
Remote Similarity	0.6707	NPC123204
Remote Similarity	0.6707	NPC477331
Remote Similarity	0.6707	NPC472201
Remote Similarity	0.6707	NPC27289
Remote Similarity	0.6707	NPC472200
Remote Similarity	0.6707	NPC307400
Remote Similarity	0.6707	NPC477317
Remote Similarity	0.6707	NPC183888
Remote Similarity	0.6707	NPC472204
Remote Similarity	0.6707	NPC89843
Remote Similarity	0.6707	NPC126685
Remote Similarity	0.6707	NPC472202
Remote Similarity	0.6707	NPC115013
Remote Similarity	0.6707	NPC477318
Remote Similarity	0.6707	NPC472203
Remote Similarity	0.6706	NPC470657
Remote Similarity	0.6667	NPC277475
Remote Similarity	0.6667	NPC321087
Remote Similarity	0.6628	NPC314364
Remote Similarity	0.6628	NPC31349
Remote Similarity	0.662	NPC477757
Remote Similarity	0.662	NPC472026
Remote Similarity	0.662	NPC477755
Remote Similarity	0.662	NPC477750
Remote Similarity	0.662	NPC477763
Remote Similarity	0.662	NPC477753
Remote Similarity	0.662	NPC477762
Remote Similarity	0.6552	NPC137368
Remote Similarity	0.6548	NPC38295
Remote Similarity	0.6548	NPC156089
Remote Similarity	0.6548	NPC473500
Remote Similarity	0.6548	NPC470313
Remote Similarity	0.6522	NPC198377
Remote Similarity	0.6522	NPC278028
Remote Similarity	0.6522	NPC328180
Remote Similarity	0.6479	NPC17935
Remote Similarity	0.6479	NPC143326
Remote Similarity	0.6471	NPC288471
Remote Similarity	0.6471	NPC6883
Remote Similarity	0.6463	NPC179933
Remote Similarity	0.6462	NPC82512
Remote Similarity	0.6456	NPC125164
Remote Similarity	0.6452	NPC70756
Remote Similarity	0.6452	NPC320240
Remote Similarity	0.6429	NPC248415
Remote Similarity	0.642	NPC70996
Remote Similarity	0.641	NPC96322
Remote Similarity	0.6404	NPC270908
Remote Similarity	0.6404	NPC65665
Remote Similarity	0.6404	NPC120021
Remote Similarity	0.6404	NPC231710
Remote Similarity	0.6404	NPC216826
Remote Similarity	0.6404	NPC470573
Remote Similarity	0.6395	NPC83839
Remote Similarity	0.6389	NPC155457
Remote Similarity	0.6383	NPC324667
Remote Similarity	0.6377	NPC60830
Remote Similarity	0.6377	NPC68743
Remote Similarity	0.6375	NPC473948
Remote Similarity	0.6364	NPC470009
Remote Similarity	0.6351	NPC6848
Remote Similarity	0.6349	NPC242655
Remote Similarity	0.6349	NPC38891
Remote Similarity	0.6333	NPC9447
Remote Similarity	0.6324	NPC317626
Remote Similarity	0.6324	NPC317501

Drug Structure

NPD898 OpenBabel08201723412D 51 49 0 0 1 0 0 0 0 0999 V2000 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2701 -3.1313 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 1 1 6 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 6 0 0 0 6 9 1 0 0 0 0 6 17 1 6 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 1 0 0 0 8 11 1 1 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 1 0 0 0 10 24 1 6 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 6 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 25 31 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 1 0 0 0 28 29 1 0 0 0 0 28 34 1 1 0 0 0 29 30 1 6 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 M CHG 3 22 -1 37 -1 38 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	357.10
ALogP	-5.2627
MLogP	1.46
XLogP	-5.328
HDA	12
HBD	8
Rotatable Bonds	17
TPSA	220.43
RO5 Violation	2