NPASS drugs

Drug Information

Drug ID:	NPD2682
Drug Name:	perindoprilat
Molecular Formula:	C17H28N2O5
Canonical SMILES:	CCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C
Standard InCHI:	InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
Standard InCHIKey:	ODAIHABQVKJNIY-PEDHHIEDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2682

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	66
0.1-0.2	2274
0.2-0.3	16979
0.3-0.4	9627
0.4-0.5	1510
0.5-0.6	358
0.6-0.7	70
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	0.8095	NPC327272
Intermediate Similarity	0.75	NPC322274
Intermediate Similarity	0.7474	NPC322966
Intermediate Similarity	0.7356	NPC320221
Intermediate Similarity	0.7143	NPC287693
Intermediate Similarity	0.7093	NPC15864
Remote Similarity	0.697	NPC476019
Remote Similarity	0.6759	NPC241394
Remote Similarity	0.6699	NPC117829
Remote Similarity	0.6667	NPC128303
Remote Similarity	0.6667	NPC220234
Remote Similarity	0.6637	NPC309731
Remote Similarity	0.6635	NPC134504
Remote Similarity	0.6635	NPC47076
Remote Similarity	0.6633	NPC90476
Remote Similarity	0.6633	NPC69374
Remote Similarity	0.6609	NPC28542
Remote Similarity	0.6598	NPC472351
Remote Similarity	0.6593	NPC209156
Remote Similarity	0.6593	NPC266888
Remote Similarity	0.6593	NPC161774
Remote Similarity	0.6593	NPC256312
Remote Similarity	0.6562	NPC53858
Remote Similarity	0.6562	NPC84128
Remote Similarity	0.6531	NPC277918
Remote Similarity	0.6522	NPC271115
Remote Similarity	0.6514	NPC323720
Remote Similarity	0.6458	NPC23984
Remote Similarity	0.6408	NPC173763
Remote Similarity	0.6408	NPC62263
Remote Similarity	0.6408	NPC471098
Remote Similarity	0.6374	NPC196007
Remote Similarity	0.6374	NPC214532
Remote Similarity	0.6374	NPC76297
Remote Similarity	0.6337	NPC304454
Remote Similarity	0.633	NPC124554
Remote Similarity	0.633	NPC5864
Remote Similarity	0.633	NPC301148
Remote Similarity	0.6311	NPC474576
Remote Similarity	0.631	NPC302003
Remote Similarity	0.631	NPC11433
Remote Similarity	0.631	NPC245346
Remote Similarity	0.625	NPC266910
Remote Similarity	0.625	NPC312315
Remote Similarity	0.623	NPC477518
Remote Similarity	0.623	NPC211848
Remote Similarity	0.6226	NPC40663
Remote Similarity	0.6216	NPC124549
Remote Similarity	0.6214	NPC474593
Remote Similarity	0.6214	NPC475801
Remote Similarity	0.619	NPC278209
Remote Similarity	0.6162	NPC235078
Remote Similarity	0.6154	NPC17143
Remote Similarity	0.6154	NPC47230
Remote Similarity	0.6132	NPC280066
Remote Similarity	0.6126	NPC198344
Remote Similarity	0.6122	NPC470783
Remote Similarity	0.61	NPC124359
Remote Similarity	0.6053	NPC67009
Remote Similarity	0.6053	NPC171734
Remote Similarity	0.6047	NPC64250
Remote Similarity	0.6047	NPC276928
Remote Similarity	0.6047	NPC268927
Remote Similarity	0.6042	NPC59867
Remote Similarity	0.6038	NPC301010
Remote Similarity	0.6036	NPC287638
Remote Similarity	0.6036	NPC233274
Remote Similarity	0.6036	NPC194750
Remote Similarity	0.6032	NPC8325
Remote Similarity	0.6032	NPC25327
Remote Similarity	0.602	NPC476117
Remote Similarity	0.602	NPC476137
Remote Similarity	0.602	NPC476156
Remote Similarity	0.602	NPC216090
Remote Similarity	0.602	NPC476243
Remote Similarity	0.6019	NPC473597
Remote Similarity	0.5979	NPC473741
Remote Similarity	0.5979	NPC477145
Remote Similarity	0.5962	NPC275715
Remote Similarity	0.596	NPC476302
Remote Similarity	0.5952	NPC220396
Remote Similarity	0.595	NPC469899
Remote Similarity	0.5946	NPC188785
Remote Similarity	0.5934	NPC188231
Remote Similarity	0.5934	NPC222327
Remote Similarity	0.593	NPC319279
Remote Similarity	0.592	NPC309525
Remote Similarity	0.5918	NPC31756
Remote Similarity	0.5902	NPC139867
Remote Similarity	0.5877	NPC471844
Remote Similarity	0.5872	NPC471843
Remote Similarity	0.5865	NPC324506
Remote Similarity	0.5865	NPC168017
Remote Similarity	0.5854	NPC160688
Remote Similarity	0.5851	NPC306973
Remote Similarity	0.5849	NPC477538
Remote Similarity	0.5841	NPC265094
Remote Similarity	0.5833	NPC279661
Remote Similarity	0.5833	NPC183845
Remote Similarity	0.5824	NPC128005
Remote Similarity	0.5824	NPC84182
Remote Similarity	0.582	NPC477237
Remote Similarity	0.5814	NPC315011
Remote Similarity	0.58	NPC475542
Remote Similarity	0.5789	NPC315897
Remote Similarity	0.5776	NPC15413
Remote Similarity	0.5776	NPC207820
Remote Similarity	0.5769	NPC322672
Remote Similarity	0.5766	NPC475440
Remote Similarity	0.5763	NPC476875
Remote Similarity	0.5761	NPC196359
Remote Similarity	0.5761	NPC78312
Remote Similarity	0.5761	NPC221764
Remote Similarity	0.5761	NPC135539
Remote Similarity	0.5758	NPC477400
Remote Similarity	0.5755	NPC178632
Remote Similarity	0.5752	NPC475149
Remote Similarity	0.5752	NPC471097
Remote Similarity	0.573	NPC302188
Remote Similarity	0.5729	NPC208657
Remote Similarity	0.5726	NPC477238
Remote Similarity	0.5714	NPC333075
Remote Similarity	0.5714	NPC274499
Remote Similarity	0.5714	NPC470654
Remote Similarity	0.5714	NPC473525
Remote Similarity	0.5714	NPC470650
Remote Similarity	0.5714	NPC470653
Remote Similarity	0.5714	NPC8488
Remote Similarity	0.5702	NPC476877
Remote Similarity	0.5702	NPC296043
Remote Similarity	0.5692	NPC120335
Remote Similarity	0.5691	NPC475340
Remote Similarity	0.569	NPC271562
Remote Similarity	0.5676	NPC472736
Remote Similarity	0.5673	NPC477539
Remote Similarity	0.5673	NPC319913
Remote Similarity	0.5673	NPC469363
Remote Similarity	0.566	NPC237535
Remote Similarity	0.5656	NPC329216
Remote Similarity	0.5638	NPC133183
Remote Similarity	0.5618	NPC327170
Remote Similarity	0.5618	NPC329564
Remote Similarity	0.5612	NPC315266
Remote Similarity	0.5612	NPC477002
Remote Similarity	0.5603	NPC475637
Remote Similarity	0.5603	NPC476876
Remote Similarity	0.56	NPC315188

Drug Structure

NPD2682 OpenBabel08211702172D 27 28 0 0 1 0 0 0 0 0999 V2000 3.3457 3.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7202 3.3884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 4.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 2.6453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 5.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 4.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 5.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -2.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 2 1 1 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 7 1 1 0 0 0 11 13 1 0 0 0 0 12 6 1 6 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 8 1 1 0 0 0 13 19 1 0 0 0 0 14 17 1 1 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	6373
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.20
ALogP	-3.1888
MLogP	2.56
XLogP	1.834
HDA	7
HBD	3
Rotatable Bonds	12
TPSA	106.94
RO5 Violation	0