NPASS drugs

Drug Information

Drug ID:	NPD2694
Drug Name:	Anisotropine Methylbromide
Molecular Formula:	C17H32NO2.BrH
Canonical SMILES:	CCCC(C(=O)OC1CC2CCC(C1)[N+]2(C)C)CCC.[Br-]
Standard InCHI:	InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1
Standard InCHIKey:	QSFKGMJOKUZAJM-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2694

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	46
0.1-0.2	1147
0.2-0.3	14831
0.3-0.4	10440
0.4-0.5	3840
0.5-0.6	530
0.6-0.7	50
0.7-0.8	5
0.8-0.85	1
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
Intermediate Similarity	0.8438	NPC319991
Intermediate Similarity	0.7564	NPC216090
Intermediate Similarity	0.7532	NPC233108
Intermediate Similarity	0.7531	NPC277918
Intermediate Similarity	0.7176	NPC322966
Intermediate Similarity	0.7013	NPC208657
Remote Similarity	0.6854	NPC469998
Remote Similarity	0.6739	NPC472736
Remote Similarity	0.6667	NPC473741
Remote Similarity	0.6667	NPC477145
Remote Similarity	0.6618	NPC277072
Remote Similarity	0.6618	NPC178263
Remote Similarity	0.6477	NPC52533
Remote Similarity	0.6452	NPC471843
Remote Similarity	0.6444	NPC476019
Remote Similarity	0.64	NPC472737
Remote Similarity	0.64	NPC469389
Remote Similarity	0.64	NPC472609
Remote Similarity	0.64	NPC469388
Remote Similarity	0.6375	NPC263281
Remote Similarity	0.6375	NPC178919
Remote Similarity	0.6329	NPC255050
Remote Similarity	0.6329	NPC127553
Remote Similarity	0.6316	NPC326651
Remote Similarity	0.6316	NPC325117
Remote Similarity	0.6316	NPC322319
Remote Similarity	0.6316	NPC220234
Remote Similarity	0.6289	NPC287638
Remote Similarity	0.6289	NPC233274
Remote Similarity	0.6289	NPC194750
Remote Similarity	0.6222	NPC203170
Remote Similarity	0.6203	NPC478256
Remote Similarity	0.6196	NPC62263
Remote Similarity	0.6196	NPC471098
Remote Similarity	0.6196	NPC173763
Remote Similarity	0.6173	NPC43219
Remote Similarity	0.6154	NPC475801
Remote Similarity	0.6154	NPC474593
Remote Similarity	0.6125	NPC306973
Remote Similarity	0.6122	NPC124554
Remote Similarity	0.6122	NPC5864
Remote Similarity	0.6122	NPC301148
Remote Similarity	0.6111	NPC471443
Remote Similarity	0.6111	NPC471605
Remote Similarity	0.6098	NPC86064
Remote Similarity	0.6087	NPC474576
Remote Similarity	0.6087	NPC312637
Remote Similarity	0.6061	NPC97336
Remote Similarity	0.6061	NPC308301
Remote Similarity	0.6061	NPC282440
Remote Similarity	0.6053	NPC57420
Remote Similarity	0.6	NPC112398
Remote Similarity	0.6	NPC124549
Remote Similarity	0.6	NPC150041
Remote Similarity	0.6	NPC133420
Remote Similarity	0.6	NPC87919
Remote Similarity	0.5974	NPC160661
Remote Similarity	0.597	NPC249754
Remote Similarity	0.5952	NPC330017
Remote Similarity	0.5949	NPC10716
Remote Similarity	0.5949	NPC171850
Remote Similarity	0.5942	NPC305182
Remote Similarity	0.5941	NPC471844
Remote Similarity	0.5941	NPC86906
Remote Similarity	0.5938	NPC476449
Remote Similarity	0.593	NPC474702
Remote Similarity	0.5909	NPC47135
Remote Similarity	0.5904	NPC470994
Remote Similarity	0.59	NPC265094
Remote Similarity	0.59	NPC198344
Remote Similarity	0.5897	NPC469926
Remote Similarity	0.5888	NPC470538
Remote Similarity	0.5882	NPC271562
Remote Similarity	0.5882	NPC176773
Remote Similarity	0.5876	NPC476344
Remote Similarity	0.5875	NPC29598
Remote Similarity	0.5875	NPC212866
Remote Similarity	0.5867	NPC226602
Remote Similarity	0.5867	NPC472020
Remote Similarity	0.5867	NPC472019
Remote Similarity	0.5859	NPC474348
Remote Similarity	0.5859	NPC188785
Remote Similarity	0.5843	NPC155670
Remote Similarity	0.5843	NPC145748
Remote Similarity	0.5843	NPC95478
Remote Similarity	0.5843	NPC320936
Remote Similarity	0.5833	NPC477002
Remote Similarity	0.5833	NPC471442
Remote Similarity	0.5833	NPC471423
Remote Similarity	0.5825	NPC171734
Remote Similarity	0.5825	NPC67009
Remote Similarity	0.58	NPC227622
Remote Similarity	0.5789	NPC477644
Remote Similarity	0.5789	NPC472021
Remote Similarity	0.5778	NPC227051
Remote Similarity	0.5775	NPC274499
Remote Similarity	0.5775	NPC8488
Remote Similarity	0.5775	NPC471607
Remote Similarity	0.5775	NPC333075
Remote Similarity	0.5769	NPC233034
Remote Similarity	0.575	NPC107224
Remote Similarity	0.5747	NPC90839
Remote Similarity	0.5733	NPC233364
Remote Similarity	0.5733	NPC471421
Remote Similarity	0.573	NPC93630
Remote Similarity	0.5714	NPC63511
Remote Similarity	0.5714	NPC241426
Remote Similarity	0.5698	NPC316242
Remote Similarity	0.5686	NPC44514
Remote Similarity	0.5682	NPC470783
Remote Similarity	0.5679	NPC15864
Remote Similarity	0.5679	NPC320663
Remote Similarity	0.5679	NPC224700
Remote Similarity	0.5672	NPC287231
Remote Similarity	0.5672	NPC47363
Remote Similarity	0.567	NPC174117
Remote Similarity	0.5663	NPC477641
Remote Similarity	0.5663	NPC320865
Remote Similarity	0.5663	NPC477643
Remote Similarity	0.566	NPC79238
Remote Similarity	0.566	NPC58281
Remote Similarity	0.5657	NPC220111
Remote Similarity	0.5652	NPC469861
Remote Similarity	0.5652	NPC322672
Remote Similarity	0.5652	NPC469860
Remote Similarity	0.5652	NPC130436
Remote Similarity	0.5641	NPC163134
Remote Similarity	0.5641	NPC471419
Remote Similarity	0.5638	NPC477729
Remote Similarity	0.5634	NPC314084
Remote Similarity	0.5632	NPC315131
Remote Similarity	0.5632	NPC473984
Remote Similarity	0.5632	NPC315535
Remote Similarity	0.5632	NPC478017
Remote Similarity	0.5631	NPC233256
Remote Similarity	0.5631	NPC195841
Remote Similarity	0.5631	NPC93179
Remote Similarity	0.5618	NPC31313
Remote Similarity	0.5618	NPC288415
Remote Similarity	0.5618	NPC45906
Remote Similarity	0.5618	NPC149908
Remote Similarity	0.5614	NPC477518
Remote Similarity	0.5612	NPC134504
Remote Similarity	0.5612	NPC313821
Remote Similarity	0.5612	NPC47076
Remote Similarity	0.561	NPC477642
Remote Similarity	0.5607	NPC43648

Drug Structure

NPD2694 OpenBabel08211702172D 21 21 0 0 1 0 0 0 0 0999 V2000 4.7377 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 3.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 2.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -2.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -2.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.2407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8774 2.1067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8774 0.3746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3399 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 2.1067 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4904 -2.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -4.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 -3.3634 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 M CHG 2 18 1 21 -1 M END $$$$

External Identifiers

TTD	DAP000837
DrugBank	DB00517
ChEMBL	CHEMBL1578
IUPHAR/BPS
PharmaGKB	PA164754880
KEGG Drug	D00232
PubChem CID
ChEBI	2739
CAS Number	80-50-2

Drug Properties

Molecular Weight	282.24
ALogP	-2.7405
MLogP	3
XLogP	3.848
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	26.3
RO5 Violation	0