NPASS drugs

Drug Information

Drug ID:	NPD6108
Drug Name:
Molecular Formula:	C24H38O3
Canonical SMILES:	CCCCCC/C=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
Standard InCHI:	InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-
Standard InCHIKey:	YYCCUFKHCNSRIA-HJWRWDBZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6108

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	88
0.1-0.2	970
0.2-0.3	5479
0.3-0.4	12935
0.4-0.5	6985
0.5-0.6	3682
0.6-0.7	684
0.7-0.8	40
0.8-0.85	8
0.85-0.9	5
0.9-0.95	7
0.95-1	7

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	NPC16119
High Similarity	0.9839	NPC474619
High Similarity	0.9836	NPC98897
High Similarity	0.9672	NPC34622
High Similarity	0.9672	NPC474400
High Similarity	0.9508	NPC151728
High Similarity	0.9508	NPC57463
High Similarity	0.9385	NPC291062
High Similarity	0.9385	NPC94743
High Similarity	0.9231	NPC262673
High Similarity	0.9077	NPC125578
High Similarity	0.9077	NPC146376
High Similarity	0.9077	NPC263382
High Similarity	0.9016	NPC473494
High Similarity	0.8971	NPC264178
High Similarity	0.8923	NPC243272
High Similarity	0.8788	NPC134385
High Similarity	0.8657	NPC94488
High Similarity	0.8594	NPC477830
Intermediate Similarity	0.8462	NPC7029
Intermediate Similarity	0.8308	NPC143168
Intermediate Similarity	0.8308	NPC53109
Intermediate Similarity	0.8095	NPC299369
Intermediate Similarity	0.8095	NPC200831
Intermediate Similarity	0.8095	NPC224103
Intermediate Similarity	0.8033	NPC474805
Intermediate Similarity	0.803	NPC477707
Intermediate Similarity	0.7969	NPC139056
Intermediate Similarity	0.7903	NPC317796
Intermediate Similarity	0.7838	NPC473536
Intermediate Similarity	0.7727	NPC229252
Intermediate Similarity	0.7727	NPC143857
Intermediate Similarity	0.7703	NPC477708
Intermediate Similarity	0.7692	NPC320421
Intermediate Similarity	0.7662	NPC474085
Intermediate Similarity	0.7639	NPC474539
Intermediate Similarity	0.76	NPC283087
Intermediate Similarity	0.7541	NPC220191
Intermediate Similarity	0.7419	NPC22329
Intermediate Similarity	0.7313	NPC106851
Intermediate Similarity	0.7313	NPC274927
Intermediate Similarity	0.7284	NPC133652
Intermediate Similarity	0.7284	NPC241512
Intermediate Similarity	0.7284	NPC6185
Intermediate Similarity	0.7284	NPC263997
Intermediate Similarity	0.7284	NPC132228
Intermediate Similarity	0.7284	NPC8518
Intermediate Similarity	0.7273	NPC231739
Intermediate Similarity	0.7215	NPC474353
Intermediate Similarity	0.72	NPC147438
Intermediate Similarity	0.7188	NPC309606
Intermediate Similarity	0.7188	NPC139545
Intermediate Similarity	0.7188	NPC39633
Intermediate Similarity	0.7143	NPC477458
Intermediate Similarity	0.7123	NPC469914
Intermediate Similarity	0.7083	NPC251429
Intermediate Similarity	0.7083	NPC298249
Intermediate Similarity	0.7077	NPC129710
Intermediate Similarity	0.7051	NPC478247
Intermediate Similarity	0.7051	NPC23778
Intermediate Similarity	0.7051	NPC478246
Intermediate Similarity	0.7027	NPC477455
Intermediate Similarity	0.7015	NPC192843
Intermediate Similarity	0.7015	NPC281230
Intermediate Similarity	0.7013	NPC26504
Intermediate Similarity	0.7013	NPC40353
Intermediate Similarity	0.7	NPC286229
Remote Similarity	0.6986	NPC134593
Remote Similarity	0.6986	NPC218477
Remote Similarity	0.6984	NPC15325
Remote Similarity	0.6977	NPC193396
Remote Similarity	0.6977	NPC32944
Remote Similarity	0.697	NPC128061
Remote Similarity	0.697	NPC10316
Remote Similarity	0.697	NPC200845
Remote Similarity	0.697	NPC223677
Remote Similarity	0.697	NPC28779
Remote Similarity	0.697	NPC228473
Remote Similarity	0.6962	NPC471740
Remote Similarity	0.6957	NPC235242
Remote Similarity	0.6957	NPC251042
Remote Similarity	0.6957	NPC122521
Remote Similarity	0.6957	NPC174447
Remote Similarity	0.6923	NPC471061
Remote Similarity	0.6901	NPC477457
Remote Similarity	0.6901	NPC477456
Remote Similarity	0.6885	NPC191337
Remote Similarity	0.6875	NPC262968
Remote Similarity	0.6875	NPC108955
Remote Similarity	0.6875	NPC234829
Remote Similarity	0.6875	NPC304795
Remote Similarity	0.6867	NPC77971
Remote Similarity	0.6866	NPC477201
Remote Similarity	0.686	NPC223093
Remote Similarity	0.6857	NPC201939
Remote Similarity	0.6857	NPC40082
Remote Similarity	0.6842	NPC474705
Remote Similarity	0.6829	NPC477784
Remote Similarity	0.6829	NPC477785
Remote Similarity	0.6829	NPC477786
Remote Similarity	0.6829	NPC288281
Remote Similarity	0.6825	NPC145311
Remote Similarity	0.6795	NPC110725
Remote Similarity	0.679	NPC475833
Remote Similarity	0.679	NPC478262
Remote Similarity	0.679	NPC55869
Remote Similarity	0.679	NPC99308
Remote Similarity	0.679	NPC225515
Remote Similarity	0.6786	NPC472009
Remote Similarity	0.6786	NPC203795
Remote Similarity	0.6769	NPC137396
Remote Similarity	0.6757	NPC477452
Remote Similarity	0.675	NPC476177
Remote Similarity	0.6744	NPC95364
Remote Similarity	0.6744	NPC142159
Remote Similarity	0.6721	NPC477686
Remote Similarity	0.6721	NPC25771
Remote Similarity	0.6719	NPC474391
Remote Similarity	0.6719	NPC224227
Remote Similarity	0.6714	NPC243532
Remote Similarity	0.6714	NPC45097
Remote Similarity	0.6712	NPC197089
Remote Similarity	0.6711	NPC84038
Remote Similarity	0.6711	NPC66365
Remote Similarity	0.6709	NPC180290
Remote Similarity	0.6707	NPC47450
Remote Similarity	0.6707	NPC103486
Remote Similarity	0.6706	NPC472007
Remote Similarity	0.6706	NPC471739
Remote Similarity	0.6705	NPC248193
Remote Similarity	0.6667	NPC477449
Remote Similarity	0.6667	NPC471399
Remote Similarity	0.6667	NPC96621
Remote Similarity	0.6667	NPC32037
Remote Similarity	0.6667	NPC474680
Remote Similarity	0.6667	NPC162741
Remote Similarity	0.6667	NPC250928
Remote Similarity	0.6667	NPC474209
Remote Similarity	0.6667	NPC68343
Remote Similarity	0.6667	NPC91332
Remote Similarity	0.6667	NPC244166
Remote Similarity	0.6667	NPC10758
Remote Similarity	0.6667	NPC475823
Remote Similarity	0.6667	NPC474060
Remote Similarity	0.6667	NPC470177
Remote Similarity	0.6667	NPC71761
Remote Similarity	0.6667	NPC328089
Remote Similarity	0.6667	NPC477448
Remote Similarity	0.6667	NPC469414
Remote Similarity	0.6667	NPC168521
Remote Similarity	0.6667	NPC329826
Remote Similarity	0.6628	NPC53454
Remote Similarity	0.6628	NPC472008
Remote Similarity	0.6627	NPC8091
Remote Similarity	0.6625	NPC469996
Remote Similarity	0.6625	NPC475994
Remote Similarity	0.6622	NPC203335
Remote Similarity	0.6622	NPC473213
Remote Similarity	0.6591	NPC146852
Remote Similarity	0.6591	NPC476484
Remote Similarity	0.6591	NPC166110
Remote Similarity	0.6588	NPC472136
Remote Similarity	0.6585	NPC149237
Remote Similarity	0.6582	NPC471726
Remote Similarity	0.6582	NPC473223
Remote Similarity	0.6582	NPC470525
Remote Similarity	0.6582	NPC27205
Remote Similarity	0.6582	NPC266119
Remote Similarity	0.6582	NPC1254
Remote Similarity	0.6582	NPC474527
Remote Similarity	0.6579	NPC173321
Remote Similarity	0.6575	NPC251118
Remote Similarity	0.6575	NPC176215
Remote Similarity	0.6575	NPC61473
Remote Similarity	0.6575	NPC296436
Remote Similarity	0.6567	NPC6095
Remote Similarity	0.6567	NPC32467
Remote Similarity	0.6567	NPC424
Remote Similarity	0.6567	NPC281972
Remote Similarity	0.6567	NPC85813
Remote Similarity	0.6567	NPC290563
Remote Similarity	0.6567	NPC87564
Remote Similarity	0.6567	NPC25417
Remote Similarity	0.6567	NPC261831
Remote Similarity	0.6567	NPC88966
Remote Similarity	0.6567	NPC154245
Remote Similarity	0.6557	NPC292463
Remote Similarity	0.6552	NPC280833
Remote Similarity	0.6548	NPC474359
Remote Similarity	0.6543	NPC27817
Remote Similarity	0.6543	NPC475681
Remote Similarity	0.6538	NPC227396
Remote Similarity	0.6538	NPC474321
Remote Similarity	0.6533	NPC476614
Remote Similarity	0.6528	NPC288253
Remote Similarity	0.6528	NPC54925
Remote Similarity	0.6522	NPC145052
Remote Similarity	0.6522	NPC268185
Remote Similarity	0.6517	NPC61275
Remote Similarity	0.6508	NPC100380

Drug Structure

NPD6108 OpenBabel08211708292D 27 27 0 0 0 0 0 0 0 0999 V2000 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 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 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 0.0000 -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 -0.5000 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 1 3 1 0 0 0 0 2 27 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 2 0 0 0 0 9 10 1 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 21 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011015
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5318483
ChEBI
CAS Number

Drug Properties

Molecular Weight	374.28
ALogP	-2.5749
MLogP	3.77
XLogP	8.676
HDA	3
HBD	0
Rotatable Bonds	18
TPSA	43.37
RO5 Violation	2