NPASS drugs

Drug Information

Drug ID:	NPD3732
Drug Name:	Ethanolamine Oleate
Molecular Formula:	C19H37NO3
Canonical SMILES:	CCCCCCCC/C=CCCCCCCC(C(=O)O)(CO)N
Standard InCHI:	InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(20,17-21)18(22)23/h9-10,21H,2-8,11-17,20H2,1H3,(H,22,23)/b10-9-
Standard InCHIKey:	QWQYWQZQSZRDQI-KTKRTIGZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3732

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	43
0.1-0.2	331
0.2-0.3	4579
0.3-0.4	14222
0.4-0.5	7702
0.5-0.6	3671
0.6-0.7	334
0.7-0.8	7
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8537	NPC258824
Intermediate Similarity	0.7158	NPC234542
Intermediate Similarity	0.7143	NPC11796
Intermediate Similarity	0.7143	NPC218817
Intermediate Similarity	0.7108	NPC469514
Intermediate Similarity	0.7083	NPC473224
Intermediate Similarity	0.7067	NPC243532
Intermediate Similarity	0.7024	NPC281296
Remote Similarity	0.6974	NPC174560
Remote Similarity	0.6974	NPC201939
Remote Similarity	0.6974	NPC125312
Remote Similarity	0.6944	NPC424
Remote Similarity	0.6944	NPC290563
Remote Similarity	0.6944	NPC25417
Remote Similarity	0.6944	NPC87564
Remote Similarity	0.6944	NPC261831
Remote Similarity	0.6944	NPC88966
Remote Similarity	0.6944	NPC6095
Remote Similarity	0.6944	NPC85813
Remote Similarity	0.6944	NPC32467
Remote Similarity	0.6944	NPC281972
Remote Similarity	0.6944	NPC154245
Remote Similarity	0.6941	NPC121200
Remote Similarity	0.6837	NPC316250
Remote Similarity	0.6835	NPC314221
Remote Similarity	0.6835	NPC60424
Remote Similarity	0.6806	NPC70387
Remote Similarity	0.6806	NPC294548
Remote Similarity	0.6806	NPC321062
Remote Similarity	0.6806	NPC1813
Remote Similarity	0.6806	NPC36061
Remote Similarity	0.6806	NPC139029
Remote Similarity	0.68	NPC14537
Remote Similarity	0.6786	NPC199445
Remote Similarity	0.6771	NPC123141
Remote Similarity	0.6757	NPC477201
Remote Similarity	0.6757	NPC18951
Remote Similarity	0.675	NPC148192
Remote Similarity	0.675	NPC127091
Remote Similarity	0.675	NPC271921
Remote Similarity	0.675	NPC330426
Remote Similarity	0.675	NPC22101
Remote Similarity	0.675	NPC104537
Remote Similarity	0.6747	NPC167145
Remote Similarity	0.6737	NPC5418
Remote Similarity	0.6733	NPC473252
Remote Similarity	0.6709	NPC136164
Remote Similarity	0.6709	NPC255863
Remote Similarity	0.6709	NPC245947
Remote Similarity	0.6707	NPC42526
Remote Similarity	0.6706	NPC279537
Remote Similarity	0.6705	NPC47031
Remote Similarity	0.6667	NPC308545
Remote Similarity	0.6667	NPC330016
Remote Similarity	0.6667	NPC48218
Remote Similarity	0.6667	NPC281245
Remote Similarity	0.6667	NPC324981
Remote Similarity	0.6667	NPC473559
Remote Similarity	0.6667	NPC273508
Remote Similarity	0.6667	NPC209327
Remote Similarity	0.6667	NPC141481
Remote Similarity	0.6667	NPC82488
Remote Similarity	0.6667	NPC92114
Remote Similarity	0.6629	NPC7414
Remote Similarity	0.6628	NPC240170
Remote Similarity	0.6628	NPC120776
Remote Similarity	0.6627	NPC320119
Remote Similarity	0.6627	NPC320669
Remote Similarity	0.6627	NPC318814
Remote Similarity	0.6625	NPC113224
Remote Similarity	0.6622	NPC10316
Remote Similarity	0.6622	NPC223677
Remote Similarity	0.6622	NPC128061
Remote Similarity	0.6622	NPC200845
Remote Similarity	0.6622	NPC28779
Remote Similarity	0.6598	NPC165332
Remote Similarity	0.6598	NPC195645
Remote Similarity	0.6598	NPC180722
Remote Similarity	0.6588	NPC60718
Remote Similarity	0.6582	NPC328089
Remote Similarity	0.6582	NPC470320
Remote Similarity	0.6582	NPC68343
Remote Similarity	0.6575	NPC139545
Remote Similarity	0.6575	NPC309606
Remote Similarity	0.6575	NPC39633
Remote Similarity	0.6556	NPC69469
Remote Similarity	0.6552	NPC192006
Remote Similarity	0.6548	NPC326024
Remote Similarity	0.6543	NPC99619
Remote Similarity	0.6543	NPC472875
Remote Similarity	0.6543	NPC26500
Remote Similarity	0.6543	NPC473829
Remote Similarity	0.6543	NPC475443
Remote Similarity	0.6538	NPC321838
Remote Similarity	0.6538	NPC47333
Remote Similarity	0.6533	NPC187777
Remote Similarity	0.6533	NPC179764
Remote Similarity	0.6531	NPC475438
Remote Similarity	0.6528	NPC262968
Remote Similarity	0.6522	NPC475753
Remote Similarity	0.6517	NPC14044
Remote Similarity	0.6517	NPC117960
Remote Similarity	0.6517	NPC88735
Remote Similarity	0.6517	NPC172309
Remote Similarity	0.6512	NPC239127
Remote Similarity	0.6512	NPC474447
Remote Similarity	0.6506	NPC476660
Remote Similarity	0.6505	NPC315531
Remote Similarity	0.65	NPC326268
Remote Similarity	0.65	NPC318420
Remote Similarity	0.6495	NPC314009
Remote Similarity	0.6495	NPC54905
Remote Similarity	0.6494	NPC274927
Remote Similarity	0.6494	NPC106851
Remote Similarity	0.6477	NPC201225
Remote Similarity	0.6477	NPC113363
Remote Similarity	0.6463	NPC476614
Remote Similarity	0.6452	NPC86005
Remote Similarity	0.6452	NPC477959
Remote Similarity	0.6447	NPC225929
Remote Similarity	0.6444	NPC474312
Remote Similarity	0.6429	NPC126061
Remote Similarity	0.6421	NPC319021
Remote Similarity	0.6408	NPC472615
Remote Similarity	0.6404	NPC200446
Remote Similarity	0.6404	NPC115418
Remote Similarity	0.6404	NPC207657
Remote Similarity	0.64	NPC228473
Remote Similarity	0.64	NPC473863
Remote Similarity	0.64	NPC274290
Remote Similarity	0.64	NPC54766
Remote Similarity	0.6395	NPC255060
Remote Similarity	0.6389	NPC50694
Remote Similarity	0.6389	NPC59051
Remote Similarity	0.6389	NPC224227
Remote Similarity	0.6386	NPC470436
Remote Similarity	0.6386	NPC473772
Remote Similarity	0.6375	NPC226592
Remote Similarity	0.6375	NPC234767
Remote Similarity	0.6374	NPC476983
Remote Similarity	0.6364	NPC329819
Remote Similarity	0.6364	NPC239098
Remote Similarity	0.6364	NPC127526
Remote Similarity	0.6353	NPC238425
Remote Similarity	0.6353	NPC474543
Remote Similarity	0.6353	NPC472018
Remote Similarity	0.6351	NPC71761
Remote Similarity	0.6344	NPC476982
Remote Similarity	0.6329	NPC320305
Remote Similarity	0.6329	NPC328776
Remote Similarity	0.6322	NPC110461
Remote Similarity	0.6322	NPC12740
Remote Similarity	0.6322	NPC61863
Remote Similarity	0.6322	NPC266119
Remote Similarity	0.6321	NPC477997
Remote Similarity	0.6316	NPC256902
Remote Similarity	0.6316	NPC159369
Remote Similarity	0.6316	NPC39290
Remote Similarity	0.6316	NPC118193
Remote Similarity	0.6316	NPC97577
Remote Similarity	0.6311	NPC472616
Remote Similarity	0.631	NPC69462
Remote Similarity	0.6301	NPC48162
Remote Similarity	0.6292	NPC164308
Remote Similarity	0.6292	NPC209995
Remote Similarity	0.6279	NPC474321
Remote Similarity	0.6279	NPC472966
Remote Similarity	0.6279	NPC474551
Remote Similarity	0.6279	NPC227396
Remote Similarity	0.6273	NPC201968
Remote Similarity	0.6267	NPC87394
Remote Similarity	0.6264	NPC477487
Remote Similarity	0.6262	NPC12270
Remote Similarity	0.625	NPC17143
Remote Similarity	0.625	NPC313670
Remote Similarity	0.625	NPC5413
Remote Similarity	0.625	NPC476264
Remote Similarity	0.625	NPC47230
Remote Similarity	0.625	NPC469867
Remote Similarity	0.625	NPC316674
Remote Similarity	0.625	NPC54925
Remote Similarity	0.625	NPC476325
Remote Similarity	0.625	NPC149821
Remote Similarity	0.625	NPC145898
Remote Similarity	0.6237	NPC261380
Remote Similarity	0.6237	NPC471344
Remote Similarity	0.6237	NPC76333
Remote Similarity	0.6235	NPC160817
Remote Similarity	0.6235	NPC474590
Remote Similarity	0.6222	NPC103634
Remote Similarity	0.6222	NPC469920
Remote Similarity	0.622	NPC142423
Remote Similarity	0.622	NPC308294
Remote Similarity	0.6211	NPC201046
Remote Similarity	0.6207	NPC3094
Remote Similarity	0.6207	NPC476844
Remote Similarity	0.6203	NPC122521
Remote Similarity	0.6203	NPC229252
Remote Similarity	0.6203	NPC174447
Remote Similarity	0.6203	NPC235242

Drug Structure

NPD3732 OpenBabel08211703112D 27 26 0 0 1 0 0 0 0 0999 V2000 10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1340 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 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	327.28
ALogP	-3.3174
MLogP	3.11
XLogP	3.962
HDA	4
HBD	3
Rotatable Bonds	20
TPSA	83.55
RO5 Violation	1