NPASS drugs

Drug Information

Drug ID:	NPD3197
Drug Name:	2-hydroxyoleic acid
Molecular Formula:	C18H34O3
Canonical SMILES:	CCCCCCCC/C=CCCCCCCC(C(=O)O)O
Standard InCHI:	"InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h9-10,17,19H,2-8,11-16H2,1H3,(H,20,21)/b10-9-"
Standard InCHIKey:	JBSOOFITVPOOSY-KTKRTIGZSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3197

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	104070
0.1-0.2	94404
0.2-0.3	10276
0.3-0.4	2139
0.4-0.5	670
0.5-0.6	134
0.6-0.7	5
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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
High Similarity	1.0	NPC243183
High Similarity	1.0	NPC254107
High Similarity	1.0	NPC4517
Intermediate Similarity	0.7857	NPC317382
Intermediate Similarity	0.7857	NPC143878
Intermediate Similarity	0.7857	NPC137590
Intermediate Similarity	0.7857	NPC321127
Intermediate Similarity	0.7857	NPC53921
Intermediate Similarity	0.7857	NPC35026
Intermediate Similarity	0.7857	NPC319167
Intermediate Similarity	0.7857	NPC323875
Intermediate Similarity	0.7857	NPC491263
Intermediate Similarity	0.7857	NPC584841
Remote Similarity	0.6552	NPC273930
Remote Similarity	0.6552	NPC493472
Remote Similarity	0.6286	NPC214631
Remote Similarity	0.6071	NPC111138
Remote Similarity	0.6071	NPC39289
Remote Similarity	0.5588	NPC549165
Remote Similarity	0.5588	NPC567703
Remote Similarity	0.5556	NPC546722
Remote Similarity	0.5429	NPC199379
Remote Similarity	0.5429	NPC36881
Remote Similarity	0.5429	NPC289536
Remote Similarity	0.5429	NPC604933
Remote Similarity	0.5429	NPC43360
Remote Similarity	0.5429	NPC143827
Remote Similarity	0.5429	NPC36061
Remote Similarity	0.5429	NPC69510
Remote Similarity	0.5429	NPC88489
Remote Similarity	0.5429	NPC28878
Remote Similarity	0.5429	NPC77272
Remote Similarity	0.5429	NPC189634
Remote Similarity	0.5429	NPC87433
Remote Similarity	0.5429	NPC120649
Remote Similarity	0.5429	NPC237837
Remote Similarity	0.5429	NPC257978
Remote Similarity	0.5429	NPC290563
Remote Similarity	0.5429	NPC139029
Remote Similarity	0.5429	NPC139588
Remote Similarity	0.5429	NPC109266
Remote Similarity	0.5429	NPC16311
Remote Similarity	0.5429	NPC236592
Remote Similarity	0.5429	NPC48918
Remote Similarity	0.5429	NPC115124
Remote Similarity	0.5429	NPC281972
Remote Similarity	0.5429	NPC151250
Remote Similarity	0.5429	NPC288651
Remote Similarity	0.5429	NPC142341
Remote Similarity	0.5429	NPC126750
Remote Similarity	0.5429	NPC10068
Remote Similarity	0.5429	NPC317832
Remote Similarity	0.5429	NPC182767
Remote Similarity	0.5429	NPC187347
Remote Similarity	0.5429	NPC32319
Remote Similarity	0.5429	NPC236119
Remote Similarity	0.5429	NPC237641
Remote Similarity	0.5429	NPC240731
Remote Similarity	0.5429	NPC92114
Remote Similarity	0.5429	NPC611845
Remote Similarity	0.5429	NPC114627
Remote Similarity	0.5429	NPC220352
Remote Similarity	0.5429	NPC137351
Remote Similarity	0.5429	NPC162901
Remote Similarity	0.5429	NPC269301
Remote Similarity	0.5429	NPC308088
Remote Similarity	0.5429	NPC261874
Remote Similarity	0.5429	NPC87564
Remote Similarity	0.5429	NPC322636
Remote Similarity	0.5429	NPC247835
Remote Similarity	0.5429	NPC13059
Remote Similarity	0.5429	NPC166441
Remote Similarity	0.5429	NPC12154
Remote Similarity	0.5429	NPC195102
Remote Similarity	0.5429	NPC208674
Remote Similarity	0.5429	NPC40071
Remote Similarity	0.5429	NPC311512
Remote Similarity	0.5429	NPC299515
Remote Similarity	0.5429	NPC179894
Remote Similarity	0.5429	NPC143716
Remote Similarity	0.5429	NPC492690
Remote Similarity	0.5429	NPC496486
Remote Similarity	0.5429	NPC502854
Remote Similarity	0.5429	NPC505823
Remote Similarity	0.5429	NPC506628
Remote Similarity	0.5429	NPC509648
Remote Similarity	0.5429	NPC510850
Remote Similarity	0.5429	NPC510890
Remote Similarity	0.5429	NPC513275
Remote Similarity	0.5429	NPC514527
Remote Similarity	0.5429	NPC515911
Remote Similarity	0.5429	NPC521052
Remote Similarity	0.5429	NPC523352
Remote Similarity	0.5429	NPC528311
Remote Similarity	0.5429	NPC532833
Remote Similarity	0.5429	NPC540165
Remote Similarity	0.5429	NPC544158
Remote Similarity	0.5429	NPC545437
Remote Similarity	0.5429	NPC547298
Remote Similarity	0.5429	NPC550526
Remote Similarity	0.5429	NPC556218
Remote Similarity	0.5429	NPC559001
Remote Similarity	0.5429	NPC560800
Remote Similarity	0.5429	NPC564209
Remote Similarity	0.5429	NPC579146
Remote Similarity	0.5429	NPC583320
Remote Similarity	0.5429	NPC583873
Remote Similarity	0.5429	NPC584501
Remote Similarity	0.5429	NPC586506
Remote Similarity	0.5429	NPC591503
Remote Similarity	0.5429	NPC593138
Remote Similarity	0.5429	NPC593584
Remote Similarity	0.5429	NPC597575
Remote Similarity	0.5405	NPC532317
Remote Similarity	0.5405	NPC585348
Remote Similarity	0.5349	NPC586944
Remote Similarity	0.5278	NPC159505
Remote Similarity	0.5278	NPC212428
Remote Similarity	0.5278	NPC151297
Remote Similarity	0.5278	NPC233203
Remote Similarity	0.5278	NPC499790
Remote Similarity	0.5278	NPC502005
Remote Similarity	0.5278	NPC510520
Remote Similarity	0.5278	NPC517736
Remote Similarity	0.5278	NPC528434
Remote Similarity	0.5278	NPC543857
Remote Similarity	0.5278	NPC551062
Remote Similarity	0.5278	NPC553387
Remote Similarity	0.5278	NPC577318
Remote Similarity	0.5278	NPC590561
Remote Similarity	0.5263	NPC585889
Remote Similarity	0.5143	NPC105267
Remote Similarity	0.5143	NPC289653
Remote Similarity	0.5143	NPC185019
Remote Similarity	0.5143	NPC104729
Remote Similarity	0.5143	NPC605284
Remote Similarity	0.5143	NPC219485
Remote Similarity	0.5143	NPC492416
Remote Similarity	0.5143	NPC523507
Remote Similarity	0.5143	NPC524105
Remote Similarity	0.5143	NPC525990
Remote Similarity	0.5143	NPC539210
Remote Similarity	0.5143	NPC546242
Remote Similarity	0.5143	NPC547234
Remote Similarity	0.5143	NPC549370
Remote Similarity	0.5143	NPC549532
Remote Similarity	0.5143	NPC550032
Remote Similarity	0.5143	NPC580229
Remote Similarity	0.5143	NPC589256
Remote Similarity	0.5143	NPC596787
Remote Similarity	0.5135	NPC561321
Remote Similarity	0.5122	NPC140951

Drug Structure

NPD3197 OpenBabel08211702562D 23 22 0 0 1 0 0 0 0 0999 V2000 9.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 7.5000 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 7.5000 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 7.5000 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 7.5000 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 2.5981 7.5000 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 1.7321 6.0000 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 0.8660 4.5000 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 3 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 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004593
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	298.25
ALogP	-2.9949
MLogP	3.11
XLogP	7.217
HDA	3
HBD	2
Rotatable Bonds	18
TPSA	57.53
RO5 Violation	2