NPASS drugs

Drug Information

Drug ID:	NPD8602
Drug Name:	Potassium Sodium Tartrate Hydrate
Molecular Formula:	C4H6O6.K.Na.4H2O
Canonical SMILES:	O[C@H]([C@H](C(=O)[O-])O)C(=O)[O-].O.O.O.O.[Na+].[K+]
Standard InCHI:	"InChI=1S/C4H6O6.K.Na.4H2O/c5-1(3(7)8)2(6)4(9)10;;;;;;/h1-2,5-6H,(H,7,8)(H,9,10);;;41H2/q;2+1;;;;/p-2/t1-,2-;;;;;;/m1....../s1"
Standard InCHIKey:	VZOPRCCTKLAGPN-ZFJVMAEJSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8602

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	170837
0.1-0.2	39829
0.2-0.3	890
0.3-0.4	111
0.4-0.5	50
0.5-0.6	13
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC100749
Remote Similarity	0.6667	NPC326760
Remote Similarity	0.6429	NPC320218
Remote Similarity	0.6429	NPC317121
Remote Similarity	0.6429	NPC152099
Remote Similarity	0.625	NPC329534
Remote Similarity	0.625	NPC316493
Remote Similarity	0.625	NPC317436
Remote Similarity	0.5882	NPC231722
Remote Similarity	0.5882	NPC192400
Remote Similarity	0.5882	NPC325303
Remote Similarity	0.5882	NPC20286
Remote Similarity	0.5882	NPC19045
Remote Similarity	0.5882	NPC22339
Remote Similarity	0.5789	NPC185339
Remote Similarity	0.5714	NPC165123
Remote Similarity	0.5556	NPC318721
Remote Similarity	0.5556	NPC322601
Remote Similarity	0.5556	NPC328411
Remote Similarity	0.5263	NPC318059
Remote Similarity	0.5263	NPC317412

Drug Structure

NPD8602 OpenBabel08211713042D 26 19 0 0 1 0 0 0 0 0999 V2000 2.4946 -2.7941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4626 -2.2353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5267 -2.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -2.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 -3.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -1.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -2.7941 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4305 -3.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 -2.2353 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5881 0.3211 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 9.5695 -6.1471 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5588 -7.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -6.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5374 -1.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5374 -3.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -4.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -7.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -7.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 -5.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -5.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5053 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5695 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5053 -3.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5695 -3.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 5 1 0 0 0 0 2 4 1 1 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 4 8 -1 10 -1 11 1 12 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	148
ALogP	-3.07
MLogP	1.24
XLogP	-3.2
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	120.72
RO5 Violation	0