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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD898

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	133734
0.1-0.2	60442
0.2-0.3	14812
0.3-0.4	2552
0.4-0.5	170
0.5-0.6	19
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.617	NPC32148
Remote Similarity	0.617	NPC600286
Remote Similarity	0.5435	NPC597325
Remote Similarity	0.5349	NPC329438
Remote Similarity	0.525	NPC319863
Remote Similarity	0.525	NPC73584
Remote Similarity	0.525	NPC304431
Remote Similarity	0.5238	NPC308381
Remote Similarity	0.5238	NPC550459
Remote Similarity	0.5227	NPC34270
Remote Similarity	0.5227	NPC305321
Remote Similarity	0.5227	NPC70376
Remote Similarity	0.5227	NPC234688
Remote Similarity	0.5227	NPC117238
Remote Similarity	0.5227	NPC188306
Remote Similarity	0.5227	NPC320953
Remote Similarity	0.5227	NPC283221
Remote Similarity	0.5227	NPC279138
Remote Similarity	0.5227	NPC291694
Remote Similarity	0.5227	NPC546312
Remote Similarity	0.5227	NPC568526

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	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.1
ALogP	-5.2627
MLogP	1.46
XLogP	-5.328
HDA	12
HBD	8
Rotatable Bonds	17
TPSA	220.43
RO5 Violation	2