NPASS drugs

Drug Information

Drug ID:	NPD2254
Drug Name:	Artemether
Molecular Formula:	C16H26O5
Canonical SMILES:	CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
Standard InCHI:	"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1"
Standard InCHIKey:	SXYIRMFQILZOAM-HVNFFKDJSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2254

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	126603
0.1-0.2	84971
0.2-0.3	107
0.3-0.4	5
0.4-0.5	0
0.5-0.6	3
0.6-0.7	40
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	11

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	NPC2729
High Similarity	1.0	NPC95791
High Similarity	1.0	NPC5209
High Similarity	1.0	NPC48300
High Similarity	1.0	NPC51956
High Similarity	1.0	NPC170411
High Similarity	1.0	NPC29005
High Similarity	1.0	NPC116135
High Similarity	1.0	NPC8939
High Similarity	1.0	NPC75027
High Similarity	1.0	NPC611235
Remote Similarity	0.6552	NPC30102
Remote Similarity	0.6552	NPC234995
Remote Similarity	0.6552	NPC128816
Remote Similarity	0.6552	NPC67158
Remote Similarity	0.6552	NPC8253
Remote Similarity	0.6552	NPC80227
Remote Similarity	0.6552	NPC119928
Remote Similarity	0.6552	NPC136431
Remote Similarity	0.6552	NPC484862
Remote Similarity	0.6552	NPC97999
Remote Similarity	0.6552	NPC169150
Remote Similarity	0.6552	NPC605234
Remote Similarity	0.6552	NPC608445
Remote Similarity	0.6078	NPC31046
Remote Similarity	0.6078	NPC262589
Remote Similarity	0.6078	NPC209666
Remote Similarity	0.6078	NPC157526
Remote Similarity	0.6078	NPC136409
Remote Similarity	0.6078	NPC53868
Remote Similarity	0.6078	NPC182939
Remote Similarity	0.6078	NPC285480
Remote Similarity	0.6078	NPC30443
Remote Similarity	0.6078	NPC260977
Remote Similarity	0.6078	NPC45256
Remote Similarity	0.6078	NPC288326
Remote Similarity	0.6078	NPC486251
Remote Similarity	0.6078	NPC151942
Remote Similarity	0.6078	NPC186787
Remote Similarity	0.6078	NPC137937
Remote Similarity	0.6078	NPC156283
Remote Similarity	0.6078	NPC486262
Remote Similarity	0.6078	NPC37889
Remote Similarity	0.6078	NPC200167
Remote Similarity	0.6078	NPC98003
Remote Similarity	0.6078	NPC222820
Remote Similarity	0.6078	NPC80142
Remote Similarity	0.6078	NPC605858
Remote Similarity	0.6078	NPC607783
Remote Similarity	0.6078	NPC608055
Remote Similarity	0.6078	NPC612072
Remote Similarity	0.5179	NPC201202
Remote Similarity	0.5179	NPC148872
Remote Similarity	0.5179	NPC326950

Drug Structure

NPD2254 OpenBabel08211701392D 21 24 0 0 1 0 0 0 0 0999 V2000 -2.0352 2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 2.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.5537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4004 0.7578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2094 1.4476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7177 0.2924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4621 1.5817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9282 1.6078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9282 1.6078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9282 0.5359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4599 1.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 9 1 1 1 0 0 0 9 11 1 0 0 0 0 10 2 1 1 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 6 0 0 0 12 16 1 6 0 0 0 13 17 1 1 0 0 0 13 18 1 0 0 0 0 14 16 1 6 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 3 1 6 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 1 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB06697
ChEMBL	CHEMBL566534
IUPHAR/BPS
PharmaGKB	PA165111698
KEGG Drug	D02483
PubChem CID	0
ChEBI	195280
CAS Number	71963-77-4

Drug Properties

Molecular Weight	298.18
ALogP	0.6572
MLogP	2.67
XLogP	3.334
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	46.15
RO5 Violation	0