NPASS drugs

Drug Information

Drug ID:	NPD73
Drug Name:	Calcium Gluceptate
Molecular Formula:	2C7H14O8.Ca
Canonical SMILES:	OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.[Ca+2]
Standard InCHI:	InChI=1S/2C7H14O8.Ca/c28-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h22-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1
Standard InCHIKey:	FATUQANACHZLRT-KMRXSBRUSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD73

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	638
0.1-0.2	4836
0.2-0.3	11814
0.3-0.4	8135
0.4-0.5	4520
0.5-0.6	832
0.6-0.7	87
0.7-0.8	20
0.8-0.85	6
0.85-0.9	0
0.9-0.95	2
0.95-1	0

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	0.9423	NPC196612
High Similarity	0.9231	NPC277878
Intermediate Similarity	0.8448	NPC323945
Intermediate Similarity	0.8421	NPC293692
Intermediate Similarity	0.8421	NPC220922
Intermediate Similarity	0.8305	NPC320296
Intermediate Similarity	0.8113	NPC247546
Intermediate Similarity	0.8113	NPC172086
Intermediate Similarity	0.7742	NPC258690
Intermediate Similarity	0.7742	NPC317651
Intermediate Similarity	0.7586	NPC6883
Intermediate Similarity	0.7547	NPC242655
Intermediate Similarity	0.7547	NPC38891
Intermediate Similarity	0.7538	NPC32148
Intermediate Similarity	0.7538	NPC57788
Intermediate Similarity	0.7538	NPC53879
Intermediate Similarity	0.7414	NPC323401
Intermediate Similarity	0.7414	NPC19676
Intermediate Similarity	0.7333	NPC3547
Intermediate Similarity	0.7308	NPC35661
Intermediate Similarity	0.7258	NPC17935
Intermediate Similarity	0.7222	NPC270088
Intermediate Similarity	0.717	NPC259982
Intermediate Similarity	0.717	NPC313565
Intermediate Similarity	0.717	NPC228782
Intermediate Similarity	0.7143	NPC200618
Intermediate Similarity	0.7143	NPC131770
Intermediate Similarity	0.7018	NPC46254
Remote Similarity	0.6981	NPC19044
Remote Similarity	0.6981	NPC24751
Remote Similarity	0.6981	NPC100742
Remote Similarity	0.6981	NPC121018
Remote Similarity	0.6981	NPC192402
Remote Similarity	0.6981	NPC97444
Remote Similarity	0.6901	NPC125164
Remote Similarity	0.6897	NPC90904
Remote Similarity	0.678	NPC100096
Remote Similarity	0.6724	NPC328954
Remote Similarity	0.6724	NPC293378
Remote Similarity	0.6721	NPC23155
Remote Similarity	0.6721	NPC320588
Remote Similarity	0.6721	NPC469937
Remote Similarity	0.6721	NPC53463
Remote Similarity	0.6667	NPC325773
Remote Similarity	0.6622	NPC474003
Remote Similarity	0.6618	NPC241949
Remote Similarity	0.6557	NPC65985
Remote Similarity	0.6522	NPC469925
Remote Similarity	0.6522	NPC206601
Remote Similarity	0.6508	NPC198377
Remote Similarity	0.6481	NPC320331
Remote Similarity	0.6418	NPC268243
Remote Similarity	0.6406	NPC61567
Remote Similarity	0.6379	NPC328497
Remote Similarity	0.6379	NPC324004
Remote Similarity	0.6349	NPC68743
Remote Similarity	0.6349	NPC60830
Remote Similarity	0.6346	NPC134782
Remote Similarity	0.6338	NPC285003
Remote Similarity	0.6338	NPC28526
Remote Similarity	0.6338	NPC241265
Remote Similarity	0.6308	NPC179624
Remote Similarity	0.6271	NPC106872
Remote Similarity	0.6269	NPC469923
Remote Similarity	0.625	NPC289686
Remote Similarity	0.625	NPC321873
Remote Similarity	0.6212	NPC470363
Remote Similarity	0.6212	NPC475821
Remote Similarity	0.6197	NPC50228
Remote Similarity	0.6197	NPC97736
Remote Similarity	0.619	NPC65359
Remote Similarity	0.6184	NPC47844
Remote Similarity	0.6184	NPC141195
Remote Similarity	0.6167	NPC304162
Remote Similarity	0.6164	NPC185419
Remote Similarity	0.6164	NPC96322
Remote Similarity	0.6164	NPC184550
Remote Similarity	0.6154	NPC325034
Remote Similarity	0.6154	NPC293908
Remote Similarity	0.6154	NPC66052
Remote Similarity	0.6154	NPC192065
Remote Similarity	0.6154	NPC86412
Remote Similarity	0.6154	NPC317203
Remote Similarity	0.614	NPC319680
Remote Similarity	0.614	NPC76051
Remote Similarity	0.6133	NPC228411
Remote Similarity	0.6119	NPC469921
Remote Similarity	0.6111	NPC268826
Remote Similarity	0.6111	NPC211428
Remote Similarity	0.6104	NPC475616
Remote Similarity	0.6104	NPC470014
Remote Similarity	0.6081	NPC291228
Remote Similarity	0.6081	NPC475232
Remote Similarity	0.6081	NPC163812
Remote Similarity	0.6081	NPC474100
Remote Similarity	0.6081	NPC51249
Remote Similarity	0.6081	NPC206823
Remote Similarity	0.6081	NPC473775
Remote Similarity	0.6081	NPC326024
Remote Similarity	0.6081	NPC475260
Remote Similarity	0.6081	NPC308096
Remote Similarity	0.6081	NPC473699
Remote Similarity	0.6061	NPC320032
Remote Similarity	0.6056	NPC286842
Remote Similarity	0.6038	NPC5505
Remote Similarity	0.6038	NPC159089
Remote Similarity	0.6038	NPC155263
Remote Similarity	0.6	NPC317212
Remote Similarity	0.6	NPC76881
Remote Similarity	0.6	NPC12040
Remote Similarity	0.6	NPC118968
Remote Similarity	0.6	NPC214610
Remote Similarity	0.6	NPC476330
Remote Similarity	0.6	NPC183424
Remote Similarity	0.6	NPC294085
Remote Similarity	0.5976	NPC51267
Remote Similarity	0.5974	NPC214030
Remote Similarity	0.5974	NPC83108
Remote Similarity	0.5972	NPC82315
Remote Similarity	0.5972	NPC319007
Remote Similarity	0.5968	NPC287811
Remote Similarity	0.5965	NPC176500
Remote Similarity	0.5942	NPC474552
Remote Similarity	0.5932	NPC30195
Remote Similarity	0.5932	NPC12438
Remote Similarity	0.593	NPC469627
Remote Similarity	0.5926	NPC109026
Remote Similarity	0.5921	NPC179922
Remote Similarity	0.5921	NPC217725
Remote Similarity	0.5902	NPC26253
Remote Similarity	0.5875	NPC475667
Remote Similarity	0.5875	NPC475270
Remote Similarity	0.5875	NPC297768
Remote Similarity	0.5875	NPC238056
Remote Similarity	0.5875	NPC186992
Remote Similarity	0.5875	NPC476087
Remote Similarity	0.5875	NPC475327
Remote Similarity	0.5875	NPC173328
Remote Similarity	0.5875	NPC477347
Remote Similarity	0.5875	NPC269318
Remote Similarity	0.5867	NPC169085
Remote Similarity	0.5867	NPC225748
Remote Similarity	0.5867	NPC9763
Remote Similarity	0.5867	NPC39266
Remote Similarity	0.5867	NPC325627
Remote Similarity	0.5857	NPC314103
Remote Similarity	0.5854	NPC115995
Remote Similarity	0.5854	NPC316819
Remote Similarity	0.5849	NPC168052
Remote Similarity	0.5849	NPC191084
Remote Similarity	0.5849	NPC250870
Remote Similarity	0.5844	NPC474020
Remote Similarity	0.5844	NPC477350
Remote Similarity	0.5844	NPC49392
Remote Similarity	0.5844	NPC190400
Remote Similarity	0.5843	NPC39859
Remote Similarity	0.5843	NPC470883
Remote Similarity	0.5843	NPC76862
Remote Similarity	0.5843	NPC158416
Remote Similarity	0.5843	NPC476009
Remote Similarity	0.5833	NPC326957
Remote Similarity	0.5833	NPC314364
Remote Similarity	0.5821	NPC322855
Remote Similarity	0.5818	NPC128713
Remote Similarity	0.5811	NPC42526
Remote Similarity	0.5806	NPC55678
Remote Similarity	0.5797	NPC10659
Remote Similarity	0.5778	NPC328180
Remote Similarity	0.5778	NPC278028
Remote Similarity	0.5769	NPC476783
Remote Similarity	0.5769	NPC216883
Remote Similarity	0.5769	NPC476781
Remote Similarity	0.5769	NPC328710
Remote Similarity	0.5769	NPC18224
Remote Similarity	0.5769	NPC476782
Remote Similarity	0.5765	NPC201046
Remote Similarity	0.5763	NPC469781
Remote Similarity	0.5763	NPC273545
Remote Similarity	0.5753	NPC250619
Remote Similarity	0.5732	NPC477332
Remote Similarity	0.5732	NPC157328
Remote Similarity	0.5732	NPC472352
Remote Similarity	0.5732	NPC60849
Remote Similarity	0.573	NPC322188
Remote Similarity	0.573	NPC470191
Remote Similarity	0.5714	NPC113928
Remote Similarity	0.5714	NPC301696
Remote Similarity	0.5714	NPC201844
Remote Similarity	0.5714	NPC88898
Remote Similarity	0.5714	NPC473948
Remote Similarity	0.5714	NPC279026
Remote Similarity	0.5714	NPC222792
Remote Similarity	0.5714	NPC274695
Remote Similarity	0.5714	NPC261080
Remote Similarity	0.5714	NPC476717
Remote Similarity	0.5714	NPC301585
Remote Similarity	0.5714	NPC14227
Remote Similarity	0.5714	NPC154186
Remote Similarity	0.5714	NPC235788
Remote Similarity	0.5714	NPC316217

Drug Structure

NPD73 OpenBabel08201723032D 43 40 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 1.3660 -3.0000 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 3.0981 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 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 0.5000 -3.5000 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 3.0981 -2.0000 0.0000 O 0 0 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 5.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8923 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0062 -2.2033 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 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 16 23 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 1 0 0 0 19 20 1 0 0 0 0 19 26 1 1 0 0 0 20 21 1 0 0 0 0 20 27 1 1 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M CHG 3 15 -1 30 -1 31 2 M END $$$$

External Identifiers

TTD
DrugBank	DB00326
ChEMBL	CHEMBL1237066
IUPHAR/BPS
PharmaGKB	PA164746233
KEGG Drug	D00934
PubChem CID
ChEBI	3314
CAS Number	29039-00-7

Drug Properties

Molecular Weight	225.06
ALogP	-4.0265
MLogP	1.35
XLogP	-4.892
HDA	8
HBD	6
Rotatable Bonds	13
TPSA	161.51
RO5 Violation	1