NPASS drugs

Drug Information

Drug ID:	NPD8143
Drug Name:	Decamethoxine
Molecular Formula:	C38H74N2O4.2ClH
Canonical SMILES:	CC1CCC(C(C1)OC(=O)C[N+](CCCCCCCCCC[N+](CC(=O)OC1CC(C)CCC1C(C)C)(C)C)(C)C)C(C)C.[Cl-].[Cl-]
Standard InCHI:	InChI=1S/C38H74N2O4.2ClH/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4;;/h29-36H,11-28H2,1-10H3;2*1H/q+2;;/p-2
Standard InCHIKey:	LRQIWRXCHWNNEA-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8143

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	59
0.1-0.2	857
0.2-0.3	13405
0.3-0.4	9157
0.4-0.5	6615
0.5-0.6	753
0.6-0.7	44
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 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
Remote Similarity	0.6706	NPC473741
Remote Similarity	0.6706	NPC477145
Remote Similarity	0.662	NPC274261
Remote Similarity	0.662	NPC291724
Remote Similarity	0.6548	NPC86064
Remote Similarity	0.65	NPC287638
Remote Similarity	0.65	NPC233274
Remote Similarity	0.65	NPC194750
Remote Similarity	0.6494	NPC204173
Remote Similarity	0.6429	NPC178919
Remote Similarity	0.6429	NPC263281
Remote Similarity	0.6429	NPC43219
Remote Similarity	0.6374	NPC175419
Remote Similarity	0.6321	NPC474459
Remote Similarity	0.6311	NPC36497
Remote Similarity	0.6277	NPC322966
Remote Similarity	0.6264	NPC323180
Remote Similarity	0.6262	NPC474452
Remote Similarity	0.6237	NPC171698
Remote Similarity	0.6237	NPC321340
Remote Similarity	0.6237	NPC270957
Remote Similarity	0.6237	NPC119633
Remote Similarity	0.622	NPC476928
Remote Similarity	0.62	NPC220234
Remote Similarity	0.6173	NPC326651
Remote Similarity	0.6173	NPC322319
Remote Similarity	0.6173	NPC325117
Remote Similarity	0.6163	NPC74639
Remote Similarity	0.6154	NPC86906
Remote Similarity	0.6145	NPC29598
Remote Similarity	0.6145	NPC212866
Remote Similarity	0.61	NPC292819
Remote Similarity	0.6078	NPC39473
Remote Similarity	0.6075	NPC472313
Remote Similarity	0.6064	NPC323958
Remote Similarity	0.6044	NPC109533
Remote Similarity	0.6042	NPC323156
Remote Similarity	0.6024	NPC10716
Remote Similarity	0.6018	NPC470594
Remote Similarity	0.6018	NPC470593
Remote Similarity	0.6	NPC471843
Remote Similarity	0.6	NPC255050
Remote Similarity	0.6	NPC127553
Remote Similarity	0.6	NPC216090
Remote Similarity	0.5979	NPC476019
Remote Similarity	0.5977	NPC272359
Remote Similarity	0.5963	NPC80834
Remote Similarity	0.5963	NPC469968
Remote Similarity	0.5955	NPC471151
Remote Similarity	0.5955	NPC212453
Remote Similarity	0.5946	NPC165396
Remote Similarity	0.5926	NPC72753
Remote Similarity	0.5909	NPC478105
Remote Similarity	0.5909	NPC477002
Remote Similarity	0.5889	NPC31031
Remote Similarity	0.5889	NPC243594
Remote Similarity	0.5882	NPC478256
Remote Similarity	0.5872	NPC79238
Remote Similarity	0.5872	NPC66862
Remote Similarity	0.5865	NPC301148
Remote Similarity	0.5865	NPC124554
Remote Similarity	0.5865	NPC5864
Remote Similarity	0.5862	NPC123122
Remote Similarity	0.5862	NPC208657
Remote Similarity	0.5862	NPC109510
Remote Similarity	0.5843	NPC474020
Remote Similarity	0.5843	NPC471046
Remote Similarity	0.5833	NPC218602
Remote Similarity	0.5824	NPC73013
Remote Similarity	0.5824	NPC474702
Remote Similarity	0.5824	NPC90839
Remote Similarity	0.5824	NPC477287
Remote Similarity	0.5824	NPC220379
Remote Similarity	0.5823	NPC240206
Remote Similarity	0.5823	NPC319991
Remote Similarity	0.5816	NPC312637
Remote Similarity	0.5812	NPC321197
Remote Similarity	0.5806	NPC93630
Remote Similarity	0.5795	NPC55508
Remote Similarity	0.5778	NPC84868
Remote Similarity	0.5776	NPC472458
Remote Similarity	0.5761	NPC261616
Remote Similarity	0.5761	NPC475456
Remote Similarity	0.5761	NPC304194
Remote Similarity	0.5755	NPC470596
Remote Similarity	0.5755	NPC124549
Remote Similarity	0.573	NPC186851
Remote Similarity	0.5728	NPC220111
Remote Similarity	0.5714	NPC471045
Remote Similarity	0.57	NPC469998
Remote Similarity	0.5699	NPC190940
Remote Similarity	0.5699	NPC288415
Remote Similarity	0.5699	NPC81006
Remote Similarity	0.5699	NPC45906
Remote Similarity	0.5699	NPC149908
Remote Similarity	0.5699	NPC73515
Remote Similarity	0.5699	NPC31313
Remote Similarity	0.5698	NPC178541
Remote Similarity	0.569	NPC242692
Remote Similarity	0.5686	NPC289140
Remote Similarity	0.5684	NPC227051
Remote Similarity	0.5682	NPC474755
Remote Similarity	0.5682	NPC475230
Remote Similarity	0.5682	NPC476718
Remote Similarity	0.5676	NPC477291
Remote Similarity	0.5664	NPC476955
Remote Similarity	0.5664	NPC476502
Remote Similarity	0.566	NPC198344
Remote Similarity	0.5652	NPC475340
Remote Similarity	0.5652	NPC476176
Remote Similarity	0.5652	NPC47808
Remote Similarity	0.5652	NPC305835
Remote Similarity	0.5647	NPC41542
Remote Similarity	0.5638	NPC477286
Remote Similarity	0.5638	NPC286786
Remote Similarity	0.5638	NPC47135
Remote Similarity	0.5638	NPC477284
Remote Similarity	0.5638	NPC286719
Remote Similarity	0.5631	NPC473537
Remote Similarity	0.5625	NPC478137
Remote Similarity	0.5618	NPC472944
Remote Similarity	0.5618	NPC472945
Remote Similarity	0.5607	NPC477001
Remote Similarity	0.5607	NPC477000
Remote Similarity	0.5604	NPC171658

Drug Structure

NPD8143 OpenBabel08211713002D 46 45 0 0 1 0 0 0 0 0999 V2000 13.3301 -9.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -11.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -8.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3301 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8301 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8301 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -9.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 -10.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3301 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 -8.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -6.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -10.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -8.8301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5981 -9.8301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5981 -8.8301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.4641 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -5.8301 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5981 -6.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -8.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 5.1174 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 15.3301 -0.5000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 39 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 31 1 0 0 0 0 25 35 1 0 0 0 0 26 32 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 27 39 1 0 0 0 0 28 38 1 0 0 0 0 28 40 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 41 2 0 0 0 0 37 43 1 0 0 0 0 38 42 2 0 0 0 0 38 44 1 0 0 0 0 M CHG 4 39 1 40 1 45 -1 46 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	622.56
ALogP	-3.112
MLogP	4.98
XLogP	10.068
HDA	4
HBD	0
Rotatable Bonds	31
TPSA	52.6
RO5 Violation	2