NPASS drugs

Drug Information

Drug ID:	NPD3194
Drug Name:	Ethanolamine Oleate
Molecular Formula:	C18H34O2.C2H7NO
Canonical SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)O.NCCO
Standard InCHI:	"InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;"
Standard InCHIKey:	KGWDUNBJIMUFAP-KVVVOXFISA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3194

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	108585
0.1-0.2	90059
0.2-0.3	9848
0.3-0.4	2031
0.4-0.5	607
0.5-0.6	0
0.6-0.7	85
0.7-0.8	115
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7879	NPC199379
Intermediate Similarity	0.7879	NPC36881
Intermediate Similarity	0.7879	NPC289536
Intermediate Similarity	0.7879	NPC604933
Intermediate Similarity	0.7879	NPC43360
Intermediate Similarity	0.7879	NPC143827
Intermediate Similarity	0.7879	NPC36061
Intermediate Similarity	0.7879	NPC69510
Intermediate Similarity	0.7879	NPC28878
Intermediate Similarity	0.7879	NPC77272
Intermediate Similarity	0.7879	NPC189634
Intermediate Similarity	0.7879	NPC120649
Intermediate Similarity	0.7879	NPC237837
Intermediate Similarity	0.7879	NPC257978
Intermediate Similarity	0.7879	NPC290563
Intermediate Similarity	0.7879	NPC139029
Intermediate Similarity	0.7879	NPC139588
Intermediate Similarity	0.7879	NPC109266
Intermediate Similarity	0.7879	NPC16311
Intermediate Similarity	0.7879	NPC236592
Intermediate Similarity	0.7879	NPC48918
Intermediate Similarity	0.7879	NPC115124
Intermediate Similarity	0.7879	NPC281972
Intermediate Similarity	0.7879	NPC151250
Intermediate Similarity	0.7879	NPC288651
Intermediate Similarity	0.7879	NPC126750
Intermediate Similarity	0.7879	NPC182767
Intermediate Similarity	0.7879	NPC187347
Intermediate Similarity	0.7879	NPC236119
Intermediate Similarity	0.7879	NPC237641
Intermediate Similarity	0.7879	NPC240731
Intermediate Similarity	0.7879	NPC611845
Intermediate Similarity	0.7879	NPC114627
Intermediate Similarity	0.7879	NPC220352
Intermediate Similarity	0.7879	NPC269301
Intermediate Similarity	0.7879	NPC308088
Intermediate Similarity	0.7879	NPC261874
Intermediate Similarity	0.7879	NPC87564
Intermediate Similarity	0.7879	NPC247835
Intermediate Similarity	0.7879	NPC13059
Intermediate Similarity	0.7879	NPC166441
Intermediate Similarity	0.7879	NPC195102
Intermediate Similarity	0.7879	NPC208674
Intermediate Similarity	0.7879	NPC40071
Intermediate Similarity	0.7879	NPC311512
Intermediate Similarity	0.7879	NPC299515
Intermediate Similarity	0.7879	NPC179894
Intermediate Similarity	0.7879	NPC143716
Intermediate Similarity	0.7879	NPC492690
Intermediate Similarity	0.7879	NPC496486
Intermediate Similarity	0.7879	NPC505823
Intermediate Similarity	0.7879	NPC506628
Intermediate Similarity	0.7879	NPC513275
Intermediate Similarity	0.7879	NPC521052
Intermediate Similarity	0.7879	NPC523352
Intermediate Similarity	0.7879	NPC528311
Intermediate Similarity	0.7879	NPC540165
Intermediate Similarity	0.7879	NPC545437
Intermediate Similarity	0.7879	NPC547298
Intermediate Similarity	0.7879	NPC556218
Intermediate Similarity	0.7879	NPC559001
Intermediate Similarity	0.7879	NPC560800
Intermediate Similarity	0.7879	NPC564209
Intermediate Similarity	0.7879	NPC579146
Intermediate Similarity	0.7879	NPC583873
Intermediate Similarity	0.7879	NPC586506
Intermediate Similarity	0.7879	NPC591503
Intermediate Similarity	0.7879	NPC593138
Intermediate Similarity	0.7879	NPC593584
Intermediate Similarity	0.7647	NPC212428
Intermediate Similarity	0.7647	NPC502005
Intermediate Similarity	0.7647	NPC528434
Intermediate Similarity	0.7647	NPC551062
Intermediate Similarity	0.7647	NPC590561
Intermediate Similarity	0.7576	NPC185019
Intermediate Similarity	0.7576	NPC104729
Intermediate Similarity	0.7576	NPC605284
Intermediate Similarity	0.7576	NPC219485
Intermediate Similarity	0.7576	NPC524105
Intermediate Similarity	0.7576	NPC525990
Intermediate Similarity	0.7576	NPC546242
Intermediate Similarity	0.7576	NPC547234
Intermediate Similarity	0.7576	NPC580229
Intermediate Similarity	0.7576	NPC589256
Intermediate Similarity	0.7576	NPC596787
Intermediate Similarity	0.7353	NPC92114
Intermediate Similarity	0.7353	NPC515911
Intermediate Similarity	0.7353	NPC520433
Intermediate Similarity	0.7353	NPC523776
Intermediate Similarity	0.7222	NPC285196
Intermediate Similarity	0.7222	NPC217649
Intermediate Similarity	0.7222	NPC196907
Intermediate Similarity	0.7222	NPC5326
Intermediate Similarity	0.7222	NPC8793
Intermediate Similarity	0.7222	NPC135194
Intermediate Similarity	0.7222	NPC154245
Intermediate Similarity	0.7222	NPC268221
Intermediate Similarity	0.7222	NPC609529
Intermediate Similarity	0.7222	NPC611009
Intermediate Similarity	0.7222	NPC136785
Intermediate Similarity	0.7222	NPC189438
Intermediate Similarity	0.7222	NPC290319
Intermediate Similarity	0.7222	NPC6095
Intermediate Similarity	0.7222	NPC538337
Intermediate Similarity	0.7222	NPC556477
Intermediate Similarity	0.7222	NPC562589
Intermediate Similarity	0.7143	NPC604573
Intermediate Similarity	0.7143	NPC233203
Intermediate Similarity	0.7143	NPC594571
Intermediate Similarity	0.7143	NPC610610
Intermediate Similarity	0.7143	NPC517736
Intermediate Similarity	0.7143	NPC569679
Intermediate Similarity	0.7143	NPC608694
Intermediate Similarity	0.7027	NPC135954
Intermediate Similarity	0.7027	NPC582086
Remote Similarity	0.697	NPC560948
Remote Similarity	0.6944	NPC13115
Remote Similarity	0.6944	NPC82981
Remote Similarity	0.6944	NPC321062
Remote Similarity	0.6944	NPC178996
Remote Similarity	0.6944	NPC20408
Remote Similarity	0.6944	NPC492359
Remote Similarity	0.6923	NPC516260
Remote Similarity	0.6923	NPC526440
Remote Similarity	0.6923	NPC536897
Remote Similarity	0.6923	NPC575030
Remote Similarity	0.6923	NPC580437
Remote Similarity	0.6923	NPC585632
Remote Similarity	0.6923	NPC585661
Remote Similarity	0.6923	NPC593538
Remote Similarity	0.6857	NPC88489
Remote Similarity	0.6857	NPC87433
Remote Similarity	0.6857	NPC10068
Remote Similarity	0.6857	NPC32319
Remote Similarity	0.6857	NPC137351
Remote Similarity	0.6857	NPC322636
Remote Similarity	0.6857	NPC20120
Remote Similarity	0.6857	NPC12154
Remote Similarity	0.6857	NPC497994
Remote Similarity	0.6857	NPC500992
Remote Similarity	0.6857	NPC509648
Remote Similarity	0.6857	NPC514527
Remote Similarity	0.6857	NPC544158
Remote Similarity	0.6857	NPC550526
Remote Similarity	0.6857	NPC584501
Remote Similarity	0.6842	NPC491247
Remote Similarity	0.6829	NPC121855
Remote Similarity	0.6829	NPC317999
Remote Similarity	0.6757	NPC109093
Remote Similarity	0.6757	NPC102413
Remote Similarity	0.6757	NPC201215
Remote Similarity	0.6757	NPC566793
Remote Similarity	0.6667	NPC98939
Remote Similarity	0.6667	NPC61248
Remote Similarity	0.6667	NPC168640
Remote Similarity	0.6667	NPC159505
Remote Similarity	0.6667	NPC211283
Remote Similarity	0.6667	NPC243532
Remote Similarity	0.6667	NPC151297
Remote Similarity	0.6667	NPC260392
Remote Similarity	0.6667	NPC502851
Remote Similarity	0.6667	NPC504322
Remote Similarity	0.6667	NPC510520
Remote Similarity	0.6667	NPC536759
Remote Similarity	0.6667	NPC543857
Remote Similarity	0.6667	NPC544624
Remote Similarity	0.6667	NPC577318
Remote Similarity	0.6667	NPC605821
Remote Similarity	0.6585	NPC286731
Remote Similarity	0.6585	NPC318244
Remote Similarity	0.6585	NPC320535
Remote Similarity	0.6585	NPC319633
Remote Similarity	0.6585	NPC319815
Remote Similarity	0.6585	NPC166737
Remote Similarity	0.6571	NPC539210
Remote Similarity	0.6571	NPC549532
Remote Similarity	0.6512	NPC322733
Remote Similarity	0.6512	NPC319044
Remote Similarity	0.6512	NPC557531
Remote Similarity	0.6512	NPC571854
Remote Similarity	0.6512	NPC574403
Remote Similarity	0.65	NPC510778
Remote Similarity	0.65	NPC606120
Remote Similarity	0.6486	NPC460
Remote Similarity	0.6486	NPC611740
Remote Similarity	0.6486	NPC249669
Remote Similarity	0.6486	NPC469006
Remote Similarity	0.6486	NPC589137
Remote Similarity	0.6389	NPC497385
Remote Similarity	0.6389	NPC512293
Remote Similarity	0.6389	NPC524630
Remote Similarity	0.6389	NPC525352
Remote Similarity	0.6389	NPC576429
Remote Similarity	0.6389	NPC577035
Remote Similarity	0.6364	NPC323826
Remote Similarity	0.6341	NPC318338
Remote Similarity	0.6341	NPC69626
Remote Similarity	0.6341	NPC554292
Remote Similarity	0.6341	NPC561335
Remote Similarity	0.6316	NPC611104

Drug Structure

NPD3194 OpenBabel08211702562D 28 26 0 0 0 0 0 0 0 0999 V2000 12.6244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 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 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -0.5000 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 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB06689
ChEMBL	CHEMBL1200394
IUPHAR/BPS
PharmaGKB	PA164746758
KEGG Drug	D02276
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	282.26
ALogP	-2.3427
MLogP	3.22
XLogP	8.192
HDA	2
HBD	1
Rotatable Bonds	17
TPSA	37.3
RO5 Violation	2