NPASS drugs

Drug Information

Drug ID:	NPD3704
Drug Name:	Idebenone
Molecular Formula:	C19H30O5
Canonical SMILES:	OCCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC
Standard InCHI:	InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
Standard InCHIKey:	JGPMMRGNQUBGND-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3704

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	81
0.1-0.2	1042
0.2-0.3	4753
0.3-0.4	12913
0.4-0.5	7061
0.5-0.6	4268
0.6-0.7	691
0.7-0.8	59
0.8-0.85	12
0.85-0.9	5
0.9-0.95	5
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	0.9231	NPC94488
High Similarity	0.9219	NPC243272
High Similarity	0.9077	NPC125578
High Similarity	0.9077	NPC263382
High Similarity	0.9077	NPC146376
High Similarity	0.8939	NPC262673
High Similarity	0.8806	NPC94743
High Similarity	0.8806	NPC291062
High Similarity	0.8594	NPC53109
High Similarity	0.8594	NPC143168
Intermediate Similarity	0.8462	NPC34622
Intermediate Similarity	0.8462	NPC474400
Intermediate Similarity	0.8462	NPC7029
Intermediate Similarity	0.8429	NPC264178
Intermediate Similarity	0.8358	NPC474619
Intermediate Similarity	0.8333	NPC98897
Intermediate Similarity	0.8333	NPC473536
Intermediate Similarity	0.8308	NPC57463
Intermediate Similarity	0.8308	NPC151728
Intermediate Similarity	0.8308	NPC477830
Intermediate Similarity	0.8235	NPC134385
Intermediate Similarity	0.8209	NPC16119
Intermediate Similarity	0.7969	NPC320421
Intermediate Similarity	0.7945	NPC477708
Intermediate Similarity	0.7846	NPC473494
Intermediate Similarity	0.7826	NPC251429
Intermediate Similarity	0.7746	NPC173321
Intermediate Similarity	0.7714	NPC477452
Intermediate Similarity	0.7632	NPC475681
Intermediate Similarity	0.75	NPC90287
Intermediate Similarity	0.75	NPC477707
Intermediate Similarity	0.7439	NPC53454
Intermediate Similarity	0.7424	NPC139056
Intermediate Similarity	0.7344	NPC317796
Intermediate Similarity	0.7333	NPC175079
Intermediate Similarity	0.7324	NPC473213
Intermediate Similarity	0.7284	NPC241512
Intermediate Similarity	0.7284	NPC263997
Intermediate Similarity	0.7284	NPC6185
Intermediate Similarity	0.7284	NPC132228
Intermediate Similarity	0.7284	NPC8518
Intermediate Similarity	0.7273	NPC299369
Intermediate Similarity	0.7273	NPC200831
Intermediate Similarity	0.7273	NPC224103
Intermediate Similarity	0.726	NPC477455
Intermediate Similarity	0.72	NPC147438
Intermediate Similarity	0.7195	NPC203795
Intermediate Similarity	0.7195	NPC472009
Intermediate Similarity	0.7143	NPC283087
Intermediate Similarity	0.7125	NPC103486
Intermediate Similarity	0.7125	NPC47450
Intermediate Similarity	0.7108	NPC472007
Intermediate Similarity	0.7101	NPC115752
Intermediate Similarity	0.7101	NPC138056
Intermediate Similarity	0.7101	NPC254449
Intermediate Similarity	0.7101	NPC15130
Intermediate Similarity	0.7101	NPC473212
Intermediate Similarity	0.7073	NPC68303
Intermediate Similarity	0.7073	NPC32037
Intermediate Similarity	0.7073	NPC77971
Intermediate Similarity	0.7073	NPC307126
Intermediate Similarity	0.7059	NPC471399
Intermediate Similarity	0.7059	NPC474209
Intermediate Similarity	0.7059	NPC475823
Intermediate Similarity	0.7051	NPC23778
Intermediate Similarity	0.7051	NPC30321
Intermediate Similarity	0.7051	NPC231739
Intermediate Similarity	0.7051	NPC478122
Intermediate Similarity	0.7042	NPC474329
Intermediate Similarity	0.7042	NPC61473
Intermediate Similarity	0.7042	NPC474304
Intermediate Similarity	0.7037	NPC185256
Intermediate Similarity	0.7037	NPC8091
Intermediate Similarity	0.7031	NPC137396
Intermediate Similarity	0.7024	NPC475001
Intermediate Similarity	0.7024	NPC185059
Intermediate Similarity	0.7024	NPC472008
Intermediate Similarity	0.7013	NPC92080
Intermediate Similarity	0.7013	NPC26504
Intermediate Similarity	0.7	NPC473211
Intermediate Similarity	0.7	NPC473210
Remote Similarity	0.6977	NPC146852
Remote Similarity	0.6923	NPC471061
Remote Similarity	0.6923	NPC474805
Remote Similarity	0.6905	NPC272039
Remote Similarity	0.6905	NPC220930
Remote Similarity	0.6897	NPC61275
Remote Similarity	0.6875	NPC91332
Remote Similarity	0.6875	NPC47653
Remote Similarity	0.6875	NPC162741
Remote Similarity	0.6867	NPC474680
Remote Similarity	0.6867	NPC470177
Remote Similarity	0.6857	NPC201939
Remote Similarity	0.6849	NPC298249
Remote Similarity	0.6835	NPC475994
Remote Similarity	0.6829	NPC477784
Remote Similarity	0.6829	NPC477785
Remote Similarity	0.6829	NPC477786
Remote Similarity	0.6824	NPC307298
Remote Similarity	0.6795	NPC470525
Remote Similarity	0.679	NPC55869
Remote Similarity	0.679	NPC474085
Remote Similarity	0.679	NPC99308
Remote Similarity	0.6786	NPC229717
Remote Similarity	0.6782	NPC248913
Remote Similarity	0.6765	NPC192843
Remote Similarity	0.6757	NPC45264
Remote Similarity	0.6753	NPC470299
Remote Similarity	0.6753	NPC227396
Remote Similarity	0.675	NPC192329
Remote Similarity	0.6742	NPC279313
Remote Similarity	0.6742	NPC91408
Remote Similarity	0.6714	NPC243532
Remote Similarity	0.6712	NPC137163
Remote Similarity	0.6711	NPC474539
Remote Similarity	0.6711	NPC144627
Remote Similarity	0.6709	NPC211279
Remote Similarity	0.6706	NPC471738
Remote Similarity	0.6667	NPC113393
Remote Similarity	0.6667	NPC166554
Remote Similarity	0.6667	NPC114236
Remote Similarity	0.6667	NPC79573
Remote Similarity	0.6667	NPC108955
Remote Similarity	0.6667	NPC250928
Remote Similarity	0.6667	NPC2482
Remote Similarity	0.6667	NPC469464
Remote Similarity	0.6667	NPC74086
Remote Similarity	0.6667	NPC10758
Remote Similarity	0.6667	NPC265856
Remote Similarity	0.6667	NPC469914
Remote Similarity	0.6667	NPC133652
Remote Similarity	0.6667	NPC143396
Remote Similarity	0.6629	NPC212812
Remote Similarity	0.6628	NPC230387
Remote Similarity	0.6627	NPC105803
Remote Similarity	0.6627	NPC258985
Remote Similarity	0.6625	NPC321180
Remote Similarity	0.6625	NPC476808
Remote Similarity	0.6625	NPC178852
Remote Similarity	0.6623	NPC144419
Remote Similarity	0.6622	NPC96962
Remote Similarity	0.662	NPC40082
Remote Similarity	0.6618	NPC40148
Remote Similarity	0.6615	NPC22329
Remote Similarity	0.6593	NPC472166
Remote Similarity	0.6593	NPC471694
Remote Similarity	0.6593	NPC20066
Remote Similarity	0.6588	NPC261721
Remote Similarity	0.6588	NPC202394
Remote Similarity	0.6588	NPC94666
Remote Similarity	0.6585	NPC275766
Remote Similarity	0.6585	NPC136150
Remote Similarity	0.6585	NPC121984
Remote Similarity	0.6585	NPC116797
Remote Similarity	0.6585	NPC225515
Remote Similarity	0.6582	NPC263582
Remote Similarity	0.6582	NPC110725
Remote Similarity	0.6579	NPC280256
Remote Similarity	0.6579	NPC318766
Remote Similarity	0.6575	NPC176215
Remote Similarity	0.6575	NPC296436
Remote Similarity	0.6571	NPC274927
Remote Similarity	0.6571	NPC106851
Remote Similarity	0.6567	NPC87394
Remote Similarity	0.6556	NPC477438
Remote Similarity	0.6556	NPC477437
Remote Similarity	0.6552	NPC95364
Remote Similarity	0.6552	NPC51358
Remote Similarity	0.6552	NPC142159
Remote Similarity	0.6552	NPC307092
Remote Similarity	0.6552	NPC280833
Remote Similarity	0.6548	NPC237712
Remote Similarity	0.6548	NPC469809
Remote Similarity	0.6548	NPC474251
Remote Similarity	0.6543	NPC276647
Remote Similarity	0.6543	NPC281138
Remote Similarity	0.6543	NPC622
Remote Similarity	0.6543	NPC471740
Remote Similarity	0.6538	NPC215050
Remote Similarity	0.6538	NPC474321
Remote Similarity	0.6522	NPC300584
Remote Similarity	0.6522	NPC281230
Remote Similarity	0.6522	NPC268185
Remote Similarity	0.6517	NPC477435
Remote Similarity	0.6517	NPC211230
Remote Similarity	0.6517	NPC109414
Remote Similarity	0.6517	NPC271652
Remote Similarity	0.6517	NPC477436
Remote Similarity	0.6512	NPC197333
Remote Similarity	0.65	NPC82666
Remote Similarity	0.65	NPC476811
Remote Similarity	0.65	NPC97173
Remote Similarity	0.65	NPC197659
Remote Similarity	0.6494	NPC84790
Remote Similarity	0.6486	NPC83965
Remote Similarity	0.6479	NPC122521
Remote Similarity	0.6479	NPC174447
Remote Similarity	0.6479	NPC235242
Remote Similarity	0.6479	NPC251042
Remote Similarity	0.6479	NPC143857

Drug Structure

NPD3704 OpenBabel08211703112D 25 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 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 -8.6603 -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 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 -0.8660 -0.5000 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 -9.5263 -3.5000 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 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001531
DrugBank	DB09081
ChEMBL	CHEMBL252556
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01750
PubChem CID	3686
ChEBI	31687
CAS Number	58186-27-9

Drug Properties

Molecular Weight	338.21
ALogP	-3.0287
MLogP	3
XLogP	3.865
HDA	5
HBD	1
Rotatable Bonds	16
TPSA	72.83
RO5 Violation	1