NPASS drugs

Drug Information

Drug ID:	NPD1821
Drug Name:	Sparteine Sulfate
Molecular Formula:	C15H26N2.H2O4S.5H2O
Canonical SMILES:	C1CC[C@@H]2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2.OS(=O)(=O)O.O.O.O.O.O
Standard InCHI:	InChI=1S/C15H26N2.H2O4S.5H2O/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4;;;;;/h12-15H,1-11H2;(H2,1,2,3,4);5*1H2/t12-,13-,14-,15+;;;;;;/m1....../s1
Standard InCHIKey:	WNSDDGBLIALDPB-HTZKOJAYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1821

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	304
0.1-0.2	20243
0.2-0.3	9416
0.3-0.4	754
0.4-0.5	111
0.5-0.6	37
0.6-0.7	14
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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	NPC228980
High Similarity	1.0	NPC243635
High Similarity	1.0	NPC151004
Intermediate Similarity	0.75	NPC290231
Intermediate Similarity	0.75	NPC266383
Intermediate Similarity	0.75	NPC48448
Intermediate Similarity	0.75	NPC180401
Intermediate Similarity	0.75	NPC206241
Intermediate Similarity	0.75	NPC271803
Intermediate Similarity	0.75	NPC68043
Intermediate Similarity	0.7059	NPC17770
Remote Similarity	0.6957	NPC80447
Remote Similarity	0.6618	NPC127553
Remote Similarity	0.6618	NPC255050
Remote Similarity	0.6301	NPC308050
Remote Similarity	0.625	NPC112398
Remote Similarity	0.6234	NPC124359
Remote Similarity	0.6234	NPC153734
Remote Similarity	0.6207	NPC201713
Remote Similarity	0.619	NPC231129
Remote Similarity	0.6133	NPC120699
Remote Similarity	0.6133	NPC127430
Remote Similarity	0.6133	NPC268580
Remote Similarity	0.6094	NPC82919
Remote Similarity	0.6	NPC39308
Remote Similarity	0.5926	NPC168017
Remote Similarity	0.5921	NPC90839
Remote Similarity	0.5897	NPC255430
Remote Similarity	0.5849	NPC471440
Remote Similarity	0.5849	NPC471575
Remote Similarity	0.5783	NPC178632
Remote Similarity	0.5769	NPC31313
Remote Similarity	0.5769	NPC149908
Remote Similarity	0.5769	NPC45906
Remote Similarity	0.5769	NPC288415
Remote Similarity	0.5763	NPC153803
Remote Similarity	0.575	NPC143344
Remote Similarity	0.575	NPC135639
Remote Similarity	0.575	NPC234822
Remote Similarity	0.575	NPC78058
Remote Similarity	0.575	NPC61321
Remote Similarity	0.575	NPC207048
Remote Similarity	0.5696	NPC93630
Remote Similarity	0.5606	NPC21781

Drug Structure

NPD1821 OpenBabel08211701082D 39 36 0 0 1 0 0 0 0 0999 V2000 0.4714 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 -1.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1864 -2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 -0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 -2.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 -2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -2.3569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7371 -0.9428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1045 -1.8856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5535 -1.4141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1045 -0.9428 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5537 -2.3568 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8854 -4.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -5.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -6.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -5.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -5.1850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -7.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9455 -3.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9455 -5.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9455 -0.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -7.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 -3.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -4.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -7.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -7.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1291 -2.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -5.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1291 -5.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1291 -0.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6797 -7.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 -7.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 9 1 6 0 0 0 12 14 1 0 0 0 0 13 9 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 1 0 0 0 15 17 1 6 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	234.21
ALogP	-2.3058
MLogP	2.89
XLogP	2.12
HDA	2
HBD	0
Rotatable Bonds	0
TPSA	6.48
RO5 Violation	0