NPASS drugs

Drug Information

Drug ID:	NPD8251
Drug Name:	Metocurine Iodide
Molecular Formula:	C40H48N2O6.2HI
Canonical SMILES:	COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C.[I-].[I-]
Standard InCHI:	"InChI=1S/C40H48N2O6.2HI/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1"
Standard InCHIKey:	DIGFQJFCDPKEPF-OIUSMDOTSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8251

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	148685
0.1-0.2	60834
0.2-0.3	1885
0.3-0.4	277
0.4-0.5	42
0.5-0.6	7
0.6-0.7	8
0.7-0.8	1
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
Intermediate Similarity	0.7714	NPC8210
Remote Similarity	0.6806	NPC167990
Remote Similarity	0.6806	NPC313680
Remote Similarity	0.6543	NPC30101
Remote Similarity	0.6543	NPC160508
Remote Similarity	0.6341	NPC256213
Remote Similarity	0.625	NPC216252
Remote Similarity	0.625	NPC495944
Remote Similarity	0.625	NPC611577
Remote Similarity	0.5568	NPC62993
Remote Similarity	0.5495	NPC253571
Remote Similarity	0.5333	NPC38977
Remote Similarity	0.5333	NPC81463
Remote Similarity	0.5072	NPC585609
Remote Similarity	0.507	NPC63027
Remote Similarity	0.507	NPC143956

Drug Structure

NPD8251 OpenBabel08211713002D 50 54 0 0 1 0 0 0 0 0999 V2000 7.9436 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 -5.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -2.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -3.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -6.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -7.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -6.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -6.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 -3.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -6.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -6.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -3.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 -3.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 -4.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -3.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0348 -5.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -2.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -2.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 -5.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 -6.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -2.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -4.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -6.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3705 -3.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3705 -4.9119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2061 -3.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2663 -2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3705 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -2.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 -5.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -4.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -5.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -5.4119 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5911 -3.5169 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2334 -2.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3705 -0.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -6.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -6.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -5.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -2.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 1.0555 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 8.9264 -0.4119 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 12 1 0 0 0 0 9 25 2 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 12 29 2 0 0 0 0 13 29 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 27 2 0 0 0 0 22 34 1 0 0 0 0 23 28 2 0 0 0 0 23 37 1 0 0 0 0 24 30 2 0 0 0 0 24 36 1 0 0 0 0 27 30 1 0 0 0 0 28 38 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 31 19 1 1 0 0 0 31 41 1 0 0 0 0 32 20 1 6 0 0 0 32 38 1 0 0 0 0 32 42 1 0 0 0 0 33 35 2 0 0 0 0 33 43 1 0 0 0 0 34 36 2 0 0 0 0 34 44 1 0 0 0 0 35 48 1 0 0 0 0 36 48 1 0 0 0 0 37 39 2 0 0 0 0 37 45 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 M CHG 4 41 1 42 1 49 -1 50 -1 M END $$$$

External Identifiers

TTD	DAP000824
DrugBank	DB00416
ChEMBL	CHEMBL1739
IUPHAR/BPS
PharmaGKB	PA164749507
KEGG Drug	D00761
PubChem CID	0
ChEBI	6901
CAS Number	7601-55-0

Drug Properties

Molecular Weight	652.35
ALogP	-2.4356
MLogP	4.98
XLogP	5.716
HDA	0
HBD	0
Rotatable Bonds	12
TPSA	55.38
RO5 Violation	1