NPASS drugs

Drug Information

Drug ID:	NPD2664
Drug Name:
Molecular Formula:	C17H26O4
Canonical SMILES:	CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O
Standard InCHI:	InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
Standard InCHIKey:	IRSFLDGTOHBADP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2664

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	961
0.2-0.3	5532
0.3-0.4	12595
0.4-0.5	6825
0.5-0.6	3921
0.6-0.7	889
0.7-0.8	72
0.8-0.85	9
0.85-0.9	5
0.9-0.95	7
0.95-1	4

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	1.0	NPC143168
High Similarity	1.0	NPC53109
High Similarity	0.9831	NPC7029
High Similarity	0.9661	NPC477830
High Similarity	0.9355	NPC243272
High Similarity	0.931	NPC320421
High Similarity	0.9206	NPC125578
High Similarity	0.9206	NPC146376
High Similarity	0.9206	NPC263382
High Similarity	0.9062	NPC94488
High Similarity	0.9062	NPC262673
High Similarity	0.8923	NPC291062
High Similarity	0.8923	NPC94743
High Similarity	0.8571	NPC34622
High Similarity	0.8571	NPC474400
High Similarity	0.8529	NPC264178
Intermediate Similarity	0.8462	NPC474619
Intermediate Similarity	0.8438	NPC98897
Intermediate Similarity	0.8413	NPC57463
Intermediate Similarity	0.8413	NPC151728
Intermediate Similarity	0.8413	NPC477707
Intermediate Similarity	0.8333	NPC134385
Intermediate Similarity	0.8308	NPC16119
Intermediate Similarity	0.8276	NPC137396
Intermediate Similarity	0.8028	NPC477708
Intermediate Similarity	0.7937	NPC473494
Intermediate Similarity	0.7917	NPC473536
Intermediate Similarity	0.7903	NPC192843
Intermediate Similarity	0.7733	NPC55869
Intermediate Similarity	0.7692	NPC40082
Intermediate Similarity	0.7681	NPC469914
Intermediate Similarity	0.7656	NPC274927
Intermediate Similarity	0.7656	NPC106851
Intermediate Similarity	0.7639	NPC175079
Intermediate Similarity	0.7619	NPC281230
Intermediate Similarity	0.76	NPC108955
Intermediate Similarity	0.7538	NPC174447
Intermediate Similarity	0.7538	NPC122521
Intermediate Similarity	0.7538	NPC235242
Intermediate Similarity	0.7538	NPC251042
Intermediate Similarity	0.7534	NPC110725
Intermediate Similarity	0.7532	NPC105803
Intermediate Similarity	0.75	NPC139056
Intermediate Similarity	0.7429	NPC474060
Intermediate Similarity	0.7424	NPC115752
Intermediate Similarity	0.7424	NPC15130
Intermediate Similarity	0.7424	NPC138056
Intermediate Similarity	0.7424	NPC473212
Intermediate Similarity	0.7424	NPC254449
Intermediate Similarity	0.7403	NPC103486
Intermediate Similarity	0.7391	NPC251429
Intermediate Similarity	0.7353	NPC61473
Intermediate Similarity	0.7342	NPC8518
Intermediate Similarity	0.7342	NPC263997
Intermediate Similarity	0.7342	NPC6185
Intermediate Similarity	0.7342	NPC474680
Intermediate Similarity	0.7342	NPC32037
Intermediate Similarity	0.7342	NPC132228
Intermediate Similarity	0.7342	NPC241512
Intermediate Similarity	0.7333	NPC30321
Intermediate Similarity	0.7333	NPC231739
Intermediate Similarity	0.7324	NPC173321
Intermediate Similarity	0.7313	NPC473210
Intermediate Similarity	0.7313	NPC473211
Intermediate Similarity	0.7297	NPC92080
Intermediate Similarity	0.7286	NPC477452
Intermediate Similarity	0.7273	NPC225515
Intermediate Similarity	0.7273	NPC275766
Intermediate Similarity	0.726	NPC147438
Intermediate Similarity	0.7246	NPC197089
Intermediate Similarity	0.7237	NPC27817
Intermediate Similarity	0.7213	NPC477458
Intermediate Similarity	0.72	NPC471061
Intermediate Similarity	0.7188	NPC477201
Intermediate Similarity	0.7143	NPC317796
Intermediate Similarity	0.7125	NPC470177
Intermediate Similarity	0.7105	NPC74410
Intermediate Similarity	0.7105	NPC475994
Intermediate Similarity	0.7105	NPC478122
Intermediate Similarity	0.7105	NPC189485
Intermediate Similarity	0.7089	NPC477785
Intermediate Similarity	0.7089	NPC477784
Intermediate Similarity	0.7089	NPC477786
Intermediate Similarity	0.7077	NPC224103
Intermediate Similarity	0.7077	NPC200831
Intermediate Similarity	0.7077	NPC299369
Intermediate Similarity	0.7067	NPC470525
Intermediate Similarity	0.7067	NPC1254
Intermediate Similarity	0.7067	NPC26504
Intermediate Similarity	0.7067	NPC180886
Intermediate Similarity	0.7042	NPC476614
Intermediate Similarity	0.7037	NPC203795
Intermediate Similarity	0.7037	NPC472009
Intermediate Similarity	0.7027	NPC122244
Intermediate Similarity	0.7013	NPC192329
Intermediate Similarity	0.7013	NPC475681
Intermediate Similarity	0.7	NPC137163
Remote Similarity	0.6986	NPC144627
Remote Similarity	0.6986	NPC84790
Remote Similarity	0.6984	NPC139029
Remote Similarity	0.6984	NPC36061
Remote Similarity	0.6984	NPC294548
Remote Similarity	0.6984	NPC1813
Remote Similarity	0.6984	NPC474805
Remote Similarity	0.6974	NPC211279
Remote Similarity	0.6974	NPC283087
Remote Similarity	0.697	NPC34416
Remote Similarity	0.6962	NPC47450
Remote Similarity	0.6957	NPC150162
Remote Similarity	0.6951	NPC472007
Remote Similarity	0.6949	NPC191337
Remote Similarity	0.6944	NPC67608
Remote Similarity	0.6944	NPC10758
Remote Similarity	0.6944	NPC143396
Remote Similarity	0.6944	NPC250928
Remote Similarity	0.6923	NPC325977
Remote Similarity	0.6914	NPC77971
Remote Similarity	0.6905	NPC475823
Remote Similarity	0.6905	NPC474209
Remote Similarity	0.6901	NPC473213
Remote Similarity	0.6892	NPC247586
Remote Similarity	0.6885	NPC145311
Remote Similarity	0.6883	NPC207772
Remote Similarity	0.6883	NPC248624
Remote Similarity	0.6883	NPC476808
Remote Similarity	0.6875	NPC25417
Remote Similarity	0.6875	NPC87564
Remote Similarity	0.6875	NPC258985
Remote Similarity	0.6875	NPC53733
Remote Similarity	0.6875	NPC154245
Remote Similarity	0.6875	NPC87394
Remote Similarity	0.6875	NPC6095
Remote Similarity	0.6875	NPC88966
Remote Similarity	0.6875	NPC32467
Remote Similarity	0.6875	NPC424
Remote Similarity	0.6875	NPC281972
Remote Similarity	0.6875	NPC290563
Remote Similarity	0.6875	NPC85813
Remote Similarity	0.6875	NPC261831
Remote Similarity	0.6867	NPC58271
Remote Similarity	0.6867	NPC53454
Remote Similarity	0.6867	NPC472008
Remote Similarity	0.6857	NPC474304
Remote Similarity	0.6857	NPC474329
Remote Similarity	0.6849	NPC318766
Remote Similarity	0.6849	NPC477455
Remote Similarity	0.6842	NPC186554
Remote Similarity	0.6842	NPC76966
Remote Similarity	0.6835	NPC472684
Remote Similarity	0.6835	NPC189237
Remote Similarity	0.6835	NPC278459
Remote Similarity	0.6835	NPC99308
Remote Similarity	0.6835	NPC474085
Remote Similarity	0.6835	NPC116797
Remote Similarity	0.6835	NPC44963
Remote Similarity	0.6825	NPC281245
Remote Similarity	0.6824	NPC45579
Remote Similarity	0.6818	NPC283502
Remote Similarity	0.6818	NPC268185
Remote Similarity	0.68	NPC227396
Remote Similarity	0.6786	NPC68148
Remote Similarity	0.6786	NPC112454
Remote Similarity	0.6786	NPC65615
Remote Similarity	0.6786	NPC474918
Remote Similarity	0.678	NPC25771
Remote Similarity	0.678	NPC477686
Remote Similarity	0.6774	NPC15325
Remote Similarity	0.6774	NPC474391
Remote Similarity	0.6765	NPC229252
Remote Similarity	0.6765	NPC143857
Remote Similarity	0.6765	NPC243532
Remote Similarity	0.6761	NPC100719
Remote Similarity	0.6761	NPC166791
Remote Similarity	0.6761	NPC142423
Remote Similarity	0.6761	NPC308294
Remote Similarity	0.6761	NPC322035
Remote Similarity	0.6757	NPC288667
Remote Similarity	0.6757	NPC474539
Remote Similarity	0.6753	NPC266124
Remote Similarity	0.6753	NPC97377
Remote Similarity	0.6753	NPC165711
Remote Similarity	0.6719	NPC321062
Remote Similarity	0.6719	NPC70387
Remote Similarity	0.6716	NPC281195
Remote Similarity	0.6714	NPC234767
Remote Similarity	0.6711	NPC114236
Remote Similarity	0.6711	NPC251435
Remote Similarity	0.6711	NPC474885
Remote Similarity	0.6709	NPC18955
Remote Similarity	0.6709	NPC2482
Remote Similarity	0.6709	NPC476809
Remote Similarity	0.6709	NPC74086
Remote Similarity	0.6707	NPC90287
Remote Similarity	0.6707	NPC255174
Remote Similarity	0.6707	NPC469993
Remote Similarity	0.6707	NPC33663
Remote Similarity	0.6707	NPC187529
Remote Similarity	0.6707	NPC79573
Remote Similarity	0.6706	NPC471399
Remote Similarity	0.6667	NPC298249

Drug Structure

NPD2664 OpenBabel08211702172D 23 23 0 0 0 0 0 0 0 0999 V2000 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 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 0.8660 -2.5000 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 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004516
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3218
ChEBI
CAS Number

Drug Properties

Molecular Weight	294.18
ALogP	-3.4988
MLogP	2.89
XLogP	6.234
HDA	4
HBD	2
Rotatable Bonds	13
TPSA	74.6
RO5 Violation	1