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 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	73
0.1-0.2	1082
0.2-0.3	5298
0.3-0.4	12195
0.4-0.5	5809
0.5-0.6	5089
0.6-0.7	1124
0.7-0.8	150
0.8-0.85	47
0.85-0.9	20
0.9-0.95	3
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	0.9167	NPC243532
High Similarity	0.9016	NPC201939
High Similarity	0.9016	NPC321838
High Similarity	0.8906	NPC22101
High Similarity	0.8906	NPC127091
High Similarity	0.8906	NPC26500
High Similarity	0.8906	NPC271921
High Similarity	0.8906	NPC99619
High Similarity	0.8906	NPC104537
High Similarity	0.8906	NPC330426
High Similarity	0.8906	NPC148192
High Similarity	0.8769	NPC141481
High Similarity	0.8769	NPC324981
High Similarity	0.8769	NPC48218
High Similarity	0.8769	NPC473559
High Similarity	0.8615	NPC475443
High Similarity	0.8615	NPC473829
High Similarity	0.8594	NPC245947
High Similarity	0.8594	NPC136164
High Similarity	0.8594	NPC255863
High Similarity	0.8507	NPC476660
High Similarity	0.8507	NPC42526
High Similarity	0.85	NPC477201
Intermediate Similarity	0.8475	NPC88966
Intermediate Similarity	0.8475	NPC85813
Intermediate Similarity	0.8475	NPC87564
Intermediate Similarity	0.8475	NPC261831
Intermediate Similarity	0.8475	NPC6095
Intermediate Similarity	0.8475	NPC290563
Intermediate Similarity	0.8475	NPC424
Intermediate Similarity	0.8475	NPC32467
Intermediate Similarity	0.8475	NPC25417
Intermediate Similarity	0.8475	NPC281972
Intermediate Similarity	0.8475	NPC154245
Intermediate Similarity	0.8438	NPC328089
Intermediate Similarity	0.8438	NPC470320
Intermediate Similarity	0.8438	NPC68343
Intermediate Similarity	0.8361	NPC323436
Intermediate Similarity	0.8358	NPC473772
Intermediate Similarity	0.8308	NPC318420
Intermediate Similarity	0.8308	NPC326268
Intermediate Similarity	0.8305	NPC70387
Intermediate Similarity	0.8305	NPC1813
Intermediate Similarity	0.8305	NPC36061
Intermediate Similarity	0.8305	NPC321062
Intermediate Similarity	0.8305	NPC294548
Intermediate Similarity	0.8305	NPC139029
Intermediate Similarity	0.8197	NPC18951
Intermediate Similarity	0.8154	NPC226592
Intermediate Similarity	0.8143	NPC474321
Intermediate Similarity	0.8136	NPC281245
Intermediate Similarity	0.8136	NPC92114
Intermediate Similarity	0.8125	NPC328776
Intermediate Similarity	0.8125	NPC320305
Intermediate Similarity	0.8095	NPC106851
Intermediate Similarity	0.8095	NPC274927
Intermediate Similarity	0.8033	NPC10316
Intermediate Similarity	0.8033	NPC28779
Intermediate Similarity	0.8033	NPC200845
Intermediate Similarity	0.8033	NPC128061
Intermediate Similarity	0.8033	NPC52264
Intermediate Similarity	0.8033	NPC223677
Intermediate Similarity	0.803	NPC476655
Intermediate Similarity	0.803	NPC476657
Intermediate Similarity	0.803	NPC476654
Intermediate Similarity	0.8	NPC39633
Intermediate Similarity	0.8	NPC325627
Intermediate Similarity	0.8	NPC139545
Intermediate Similarity	0.8	NPC54925
Intermediate Similarity	0.8	NPC309606
Intermediate Similarity	0.7969	NPC321919
Intermediate Similarity	0.7969	NPC327112
Intermediate Similarity	0.7969	NPC81896
Intermediate Similarity	0.7966	NPC262968
Intermediate Similarity	0.791	NPC476656
Intermediate Similarity	0.791	NPC476659
Intermediate Similarity	0.7903	NPC187777
Intermediate Similarity	0.7903	NPC179764
Intermediate Similarity	0.7869	NPC137538
Intermediate Similarity	0.7846	NPC477829
Intermediate Similarity	0.7826	NPC143396
Intermediate Similarity	0.7826	NPC317583
Intermediate Similarity	0.7797	NPC59051
Intermediate Similarity	0.7797	NPC224227
Intermediate Similarity	0.7778	NPC225929
Intermediate Similarity	0.7742	NPC228473
Intermediate Similarity	0.7742	NPC54766
Intermediate Similarity	0.7742	NPC473863
Intermediate Similarity	0.7742	NPC274290
Intermediate Similarity	0.7705	NPC71761
Intermediate Similarity	0.7703	NPC11796
Intermediate Similarity	0.7703	NPC218817
Intermediate Similarity	0.7692	NPC122521
Intermediate Similarity	0.7692	NPC174447
Intermediate Similarity	0.7692	NPC235242
Intermediate Similarity	0.7692	NPC143857
Intermediate Similarity	0.7692	NPC328311
Intermediate Similarity	0.7692	NPC251042
Intermediate Similarity	0.7692	NPC229252
Intermediate Similarity	0.7681	NPC273508
Intermediate Similarity	0.7681	NPC209327
Intermediate Similarity	0.7639	NPC227396
Intermediate Similarity	0.7627	NPC5413
Intermediate Similarity	0.7627	NPC149821
Intermediate Similarity	0.7612	NPC476658
Intermediate Similarity	0.7606	NPC477981
Intermediate Similarity	0.7606	NPC477983
Intermediate Similarity	0.7576	NPC40082
Intermediate Similarity	0.7571	NPC130618
Intermediate Similarity	0.75	NPC296436
Intermediate Similarity	0.75	NPC317881
Intermediate Similarity	0.75	NPC176215
Intermediate Similarity	0.75	NPC200446
Intermediate Similarity	0.75	NPC323045
Intermediate Similarity	0.75	NPC470435
Intermediate Similarity	0.75	NPC323597
Intermediate Similarity	0.75	NPC323498
Intermediate Similarity	0.75	NPC211752
Intermediate Similarity	0.7458	NPC207292
Intermediate Similarity	0.7458	NPC91495
Intermediate Similarity	0.7458	NPC180534
Intermediate Similarity	0.7432	NPC49392
Intermediate Similarity	0.7432	NPC190400
Intermediate Similarity	0.7432	NPC279537
Intermediate Similarity	0.7432	NPC470899
Intermediate Similarity	0.7403	NPC236649
Intermediate Similarity	0.7403	NPC21693
Intermediate Similarity	0.7391	NPC83965
Intermediate Similarity	0.7368	NPC209995
Intermediate Similarity	0.7361	NPC320119
Intermediate Similarity	0.7344	NPC327388
Intermediate Similarity	0.7324	NPC470436
Intermediate Similarity	0.7313	NPC174560
Intermediate Similarity	0.7313	NPC125312
Intermediate Similarity	0.7313	NPC475984
Intermediate Similarity	0.7313	NPC113293
Intermediate Similarity	0.7302	NPC87394
Intermediate Similarity	0.7288	NPC324004
Intermediate Similarity	0.7288	NPC328497
Intermediate Similarity	0.7286	NPC25298
Intermediate Similarity	0.7286	NPC478097
Intermediate Similarity	0.7286	NPC49863
Intermediate Similarity	0.7286	NPC478100
Intermediate Similarity	0.7273	NPC278202
Intermediate Similarity	0.7273	NPC329249
Intermediate Similarity	0.7273	NPC322002
Intermediate Similarity	0.7273	NPC322186
Intermediate Similarity	0.7273	NPC103634
Intermediate Similarity	0.726	NPC326024
Intermediate Similarity	0.7258	NPC18357
Intermediate Similarity	0.7246	NPC320642
Intermediate Similarity	0.7237	NPC469495
Intermediate Similarity	0.7237	NPC192006
Intermediate Similarity	0.7215	NPC470313
Intermediate Similarity	0.7215	NPC473500
Intermediate Similarity	0.7215	NPC38295
Intermediate Similarity	0.7215	NPC253801
Intermediate Similarity	0.7215	NPC156089
Intermediate Similarity	0.7206	NPC29697
Intermediate Similarity	0.7206	NPC470965
Intermediate Similarity	0.72	NPC469514
Intermediate Similarity	0.72	NPC477708
Intermediate Similarity	0.7183	NPC477980
Intermediate Similarity	0.7167	NPC106872
Intermediate Similarity	0.7167	NPC216130
Intermediate Similarity	0.7143	NPC469747
Intermediate Similarity	0.7143	NPC263574
Intermediate Similarity	0.7143	NPC328653
Intermediate Similarity	0.7143	NPC478101
Intermediate Similarity	0.7121	NPC34416
Intermediate Similarity	0.7121	NPC267817
Intermediate Similarity	0.7119	NPC76976
Intermediate Similarity	0.7119	NPC117572
Intermediate Similarity	0.7105	NPC281296
Intermediate Similarity	0.7097	NPC284212
Intermediate Similarity	0.7097	NPC470410
Intermediate Similarity	0.7097	NPC470411
Intermediate Similarity	0.7097	NPC470412
Intermediate Similarity	0.7097	NPC28205
Intermediate Similarity	0.7089	NPC473529
Intermediate Similarity	0.7089	NPC94875
Intermediate Similarity	0.7089	NPC473712
Intermediate Similarity	0.7089	NPC180363
Intermediate Similarity	0.7089	NPC65930
Intermediate Similarity	0.7089	NPC329829
Intermediate Similarity	0.7089	NPC145914
Intermediate Similarity	0.7089	NPC475159
Intermediate Similarity	0.7089	NPC131002
Intermediate Similarity	0.7089	NPC73310
Intermediate Similarity	0.7089	NPC473780
Intermediate Similarity	0.7089	NPC11332
Intermediate Similarity	0.7083	NPC236208
Intermediate Similarity	0.7077	NPC325977
Intermediate Similarity	0.7073	NPC179659
Intermediate Similarity	0.7059	NPC271282
Intermediate Similarity	0.7059	NPC66460
Intermediate Similarity	0.7059	NPC64971
Intermediate Similarity	0.7059	NPC325929
Intermediate Similarity	0.7049	NPC207815
Intermediate Similarity	0.7042	NPC473357

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
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