NPASS drugs

Drug Information

Drug ID:	NPD3713
Drug Name:	Perindopril Erbumine
Molecular Formula:	C19H32N2O5.C4H11N
Canonical SMILES:	CC(N)(C)C.CCC[C@@H](C(=O)OCC)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C
Standard InCHI:	InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
Standard InCHIKey:	IYNMDWMQHSMDDE-MHXJNQAMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3713

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	70
0.1-0.2	1333
0.2-0.3	15471
0.3-0.4	11336
0.4-0.5	2121
0.5-0.6	467
0.6-0.7	86
0.7-0.8	6
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
Intermediate Similarity	0.7917	NPC322966
Intermediate Similarity	0.7576	NPC476019
Intermediate Similarity	0.7556	NPC327272
Intermediate Similarity	0.7238	NPC220234
Intermediate Similarity	0.7064	NPC323720
Intermediate Similarity	0.7	NPC322274
Remote Similarity	0.699	NPC471098
Remote Similarity	0.699	NPC62263
Remote Similarity	0.699	NPC173763
Remote Similarity	0.6893	NPC474576
Remote Similarity	0.6882	NPC320221
Remote Similarity	0.6881	NPC5864
Remote Similarity	0.6881	NPC124554
Remote Similarity	0.6881	NPC301148
Remote Similarity	0.6847	NPC241394
Remote Similarity	0.6796	NPC475801
Remote Similarity	0.6796	NPC474593
Remote Similarity	0.6757	NPC124549
Remote Similarity	0.6757	NPC128303
Remote Similarity	0.6729	NPC134504
Remote Similarity	0.6729	NPC47076
Remote Similarity	0.6667	NPC198344
Remote Similarity	0.6667	NPC287693
Remote Similarity	0.6634	NPC277918
Remote Similarity	0.663	NPC15864
Remote Similarity	0.6598	NPC477145
Remote Similarity	0.6598	NPC473741
Remote Similarity	0.6585	NPC477518
Remote Similarity	0.6581	NPC309731
Remote Similarity	0.6579	NPC67009
Remote Similarity	0.6579	NPC171734
Remote Similarity	0.6577	NPC233274
Remote Similarity	0.6577	NPC287638
Remote Similarity	0.6577	NPC194750
Remote Similarity	0.6555	NPC28542
Remote Similarity	0.6486	NPC188785
Remote Similarity	0.6471	NPC271115
Remote Similarity	0.6422	NPC471843
Remote Similarity	0.6415	NPC477538
Remote Similarity	0.6404	NPC471844
Remote Similarity	0.64	NPC309525
Remote Similarity	0.6373	NPC472351
Remote Similarity	0.6354	NPC208657
Remote Similarity	0.6337	NPC84128
Remote Similarity	0.6337	NPC53858
Remote Similarity	0.633	NPC117829
Remote Similarity	0.6311	NPC477237
Remote Similarity	0.6306	NPC475440
Remote Similarity	0.63	NPC216090
Remote Similarity	0.6283	NPC475149
Remote Similarity	0.6283	NPC471097
Remote Similarity	0.625	NPC90476
Remote Similarity	0.625	NPC69374
Remote Similarity	0.6238	NPC23984
Remote Similarity	0.621	NPC266910
Remote Similarity	0.621	NPC477238
Remote Similarity	0.62	NPC312315
Remote Similarity	0.619	NPC211848
Remote Similarity	0.6186	NPC178919
Remote Similarity	0.6186	NPC263281
Remote Similarity	0.6186	NPC161774
Remote Similarity	0.6186	NPC266888
Remote Similarity	0.6186	NPC209156
Remote Similarity	0.6186	NPC256312
Remote Similarity	0.6154	NPC120335
Remote Similarity	0.6139	NPC476243
Remote Similarity	0.6139	NPC476156
Remote Similarity	0.6139	NPC476137
Remote Similarity	0.6139	NPC476117
Remote Similarity	0.6134	NPC476875
Remote Similarity	0.6129	NPC139867
Remote Similarity	0.6126	NPC473597
Remote Similarity	0.6124	NPC25327
Remote Similarity	0.6121	NPC475637
Remote Similarity	0.6106	NPC13175
Remote Similarity	0.6106	NPC475791
Remote Similarity	0.6087	NPC265094
Remote Similarity	0.6078	NPC476302
Remote Similarity	0.6078	NPC470783
Remote Similarity	0.6075	NPC275715
Remote Similarity	0.6071	NPC472736
Remote Similarity	0.6063	NPC470653
Remote Similarity	0.6063	NPC470654
Remote Similarity	0.6063	NPC470650
Remote Similarity	0.6048	NPC469899
Remote Similarity	0.604	NPC31756
Remote Similarity	0.6033	NPC63191
Remote Similarity	0.6033	NPC471202
Remote Similarity	0.6031	NPC315011
Remote Similarity	0.6018	NPC475758
Remote Similarity	0.6017	NPC15413
Remote Similarity	0.6	NPC8325
Remote Similarity	0.5981	NPC304454
Remote Similarity	0.5979	NPC306973
Remote Similarity	0.5979	NPC214532
Remote Similarity	0.5979	NPC196007
Remote Similarity	0.5979	NPC76297
Remote Similarity	0.597	NPC477400
Remote Similarity	0.5963	NPC17143
Remote Similarity	0.5963	NPC47230
Remote Similarity	0.5962	NPC235078
Remote Similarity	0.5952	NPC160688
Remote Similarity	0.5946	NPC280066
Remote Similarity	0.5935	NPC241294
Remote Similarity	0.5935	NPC202722
Remote Similarity	0.5935	NPC39041
Remote Similarity	0.5935	NPC471845
Remote Similarity	0.5935	NPC471846
Remote Similarity	0.5932	NPC271562
Remote Similarity	0.5923	NPC220396
Remote Similarity	0.5893	NPC40663
Remote Similarity	0.5889	NPC302003
Remote Similarity	0.5889	NPC245346
Remote Similarity	0.5889	NPC11433
Remote Similarity	0.5882	NPC207820
Remote Similarity	0.5873	NPC470652
Remote Similarity	0.5856	NPC301010
Remote Similarity	0.5833	NPC313657
Remote Similarity	0.5833	NPC324506
Remote Similarity	0.5833	NPC10716
Remote Similarity	0.5833	NPC168017
Remote Similarity	0.582	NPC76660
Remote Similarity	0.582	NPC276995
Remote Similarity	0.5812	NPC476877
Remote Similarity	0.5806	NPC296043
Remote Similarity	0.5794	NPC477539
Remote Similarity	0.5794	NPC475340
Remote Similarity	0.5778	NPC278209
Remote Similarity	0.5773	NPC29598
Remote Similarity	0.5773	NPC212866
Remote Similarity	0.5769	NPC475542
Remote Similarity	0.5764	NPC2501
Remote Similarity	0.576	NPC329216
Remote Similarity	0.5755	NPC477401
Remote Similarity	0.5755	NPC477399
Remote Similarity	0.5755	NPC124359
Remote Similarity	0.5748	NPC11379
Remote Similarity	0.5745	NPC52748
Remote Similarity	0.5743	NPC477002
Remote Similarity	0.5729	NPC135539
Remote Similarity	0.5729	NPC196359
Remote Similarity	0.5729	NPC221764
Remote Similarity	0.5729	NPC78312
Remote Similarity	0.5727	NPC178632
Remote Similarity	0.5714	NPC476876
Remote Similarity	0.5714	NPC263493
Remote Similarity	0.5714	NPC269398
Remote Similarity	0.5704	NPC209509
Remote Similarity	0.5704	NPC315266
Remote Similarity	0.5704	NPC5620
Remote Similarity	0.5703	NPC315188
Remote Similarity	0.57	NPC43219
Remote Similarity	0.5694	NPC471820
Remote Similarity	0.5694	NPC471821
Remote Similarity	0.5691	NPC469466
Remote Similarity	0.5688	NPC52533
Remote Similarity	0.5686	NPC59867
Remote Similarity	0.5683	NPC470884
Remote Similarity	0.5683	NPC92784
Remote Similarity	0.5683	NPC476133
Remote Similarity	0.5683	NPC98424
Remote Similarity	0.5683	NPC178662
Remote Similarity	0.568	NPC288109
Remote Similarity	0.5674	NPC956
Remote Similarity	0.5674	NPC161069
Remote Similarity	0.5652	NPC276928
Remote Similarity	0.5652	NPC64250
Remote Similarity	0.5652	NPC268927
Remote Similarity	0.5648	NPC469363
Remote Similarity	0.5646	NPC122590
Remote Similarity	0.5644	NPC86064
Remote Similarity	0.5638	NPC316244
Remote Similarity	0.5635	NPC209734
Remote Similarity	0.5634	NPC476978
Remote Similarity	0.5631	NPC233108
Remote Similarity	0.5625	NPC470593
Remote Similarity	0.5625	NPC470594
Remote Similarity	0.5615	NPC473477
Remote Similarity	0.5612	NPC471264
Remote Similarity	0.5612	NPC473955
Remote Similarity	0.5612	NPC471265
Remote Similarity	0.5607	NPC320936
Remote Similarity	0.56	NPC197743
Remote Similarity	0.56	NPC297145

Drug Structure

NPD3713 OpenBabel08211703112D 35 35 0 0 1 0 0 0 0 0999 V2000 5.9334 -3.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -5.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -8.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -3.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -8.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -6.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -8.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -5.0474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5388 -8.0506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3080 -3.3532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5388 -7.0506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -7.5506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2788 -5.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -7.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -4.0963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -6.7416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -5.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 -1.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -2.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6655 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1655 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6655 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6655 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7995 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -3.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -9.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7995 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 8 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 3 1 1 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 9 1 1 0 0 0 13 15 1 0 0 0 0 14 8 1 6 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 10 1 1 0 0 0 15 21 1 0 0 0 0 16 18 1 1 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 32 1 0 0 0 0 24 33 1 0 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	368.23
ALogP	-2.6874
MLogP	2.78
XLogP	2.578
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	95.94
RO5 Violation	0