NPASS drugs

Drug Information

Drug ID:	NPD8779
Drug Name:	Coenzyme Q10 (oral formulation), Receptagen; Ubidecarenone
Molecular Formula:	C59H90O4
Canonical SMILES:	COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C)C)C)C
Standard InCHI:	InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
Standard InCHIKey:	ACTIUHUUMQJHFO-UPTCCGCDSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8779

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	74
0.1-0.2	1596
0.2-0.3	9416
0.3-0.4	12542
0.4-0.5	5588
0.5-0.6	1528
0.6-0.7	100
0.7-0.8	31
0.8-0.85	9
0.85-0.9	2
0.9-0.95	1
0.95-1	3

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	NPC200831
High Similarity	1.0	NPC224103
High Similarity	1.0	NPC299369
High Similarity	0.9434	NPC317796
High Similarity	0.8889	NPC474805
High Similarity	0.8519	NPC22329
Intermediate Similarity	0.8333	NPC220191
Intermediate Similarity	0.8254	NPC474619
Intermediate Similarity	0.8226	NPC98897
Intermediate Similarity	0.8136	NPC139056
Intermediate Similarity	0.8095	NPC16119
Intermediate Similarity	0.807	NPC129710
Intermediate Similarity	0.8065	NPC474400
Intermediate Similarity	0.8065	NPC34622
Intermediate Similarity	0.8	NPC473494
Intermediate Similarity	0.7903	NPC151728
Intermediate Similarity	0.7903	NPC57463
Intermediate Similarity	0.7879	NPC291062
Intermediate Similarity	0.7879	NPC94743
Intermediate Similarity	0.7846	NPC125578
Intermediate Similarity	0.7846	NPC263382
Intermediate Similarity	0.7846	NPC146376
Intermediate Similarity	0.7761	NPC474539
Intermediate Similarity	0.7727	NPC262673
Intermediate Similarity	0.7719	NPC137396
Intermediate Similarity	0.7692	NPC243272
Intermediate Similarity	0.7576	NPC134385
Intermediate Similarity	0.7536	NPC264178
Intermediate Similarity	0.7463	NPC94488
Intermediate Similarity	0.7407	NPC477686
Intermediate Similarity	0.7407	NPC106547
Intermediate Similarity	0.7313	NPC134593
Intermediate Similarity	0.7302	NPC79756
Intermediate Similarity	0.7288	NPC168521
Intermediate Similarity	0.7286	NPC147438
Intermediate Similarity	0.7273	NPC191337
Intermediate Similarity	0.7273	NPC110396
Intermediate Similarity	0.7231	NPC7029
Intermediate Similarity	0.7164	NPC298249
Intermediate Similarity	0.7164	NPC251429
Intermediate Similarity	0.7097	NPC268185
Intermediate Similarity	0.7083	NPC26504
Intermediate Similarity	0.7077	NPC477830
Intermediate Similarity	0.7077	NPC143168
Intermediate Similarity	0.7077	NPC53109
Intermediate Similarity	0.7	NPC66365
Remote Similarity	0.6984	NPC320421
Remote Similarity	0.6912	NPC203335
Remote Similarity	0.678	NPC15325
Remote Similarity	0.678	NPC118788
Remote Similarity	0.678	NPC225974
Remote Similarity	0.6757	NPC473536
Remote Similarity	0.6667	NPC111474
Remote Similarity	0.6667	NPC166788
Remote Similarity	0.6622	NPC477708
Remote Similarity	0.6615	NPC38455
Remote Similarity	0.6604	NPC180840
Remote Similarity	0.6567	NPC477707
Remote Similarity	0.6562	NPC283502
Remote Similarity	0.6552	NPC8610
Remote Similarity	0.6552	NPC262558
Remote Similarity	0.6533	NPC471225
Remote Similarity	0.6533	NPC283087
Remote Similarity	0.6522	NPC137163
Remote Similarity	0.6491	NPC25771
Remote Similarity	0.6462	NPC281195
Remote Similarity	0.6418	NPC151648
Remote Similarity	0.6418	NPC68044
Remote Similarity	0.6415	NPC185839
Remote Similarity	0.641	NPC474085
Remote Similarity	0.6377	NPC7940
Remote Similarity	0.6377	NPC101670
Remote Similarity	0.6364	NPC203233
Remote Similarity	0.6364	NPC133600
Remote Similarity	0.6324	NPC474774
Remote Similarity	0.6316	NPC301972
Remote Similarity	0.6316	NPC292463
Remote Similarity	0.6308	NPC474825
Remote Similarity	0.6296	NPC8518
Remote Similarity	0.6296	NPC77971
Remote Similarity	0.6296	NPC132228
Remote Similarity	0.6296	NPC263997
Remote Similarity	0.6296	NPC6185
Remote Similarity	0.6296	NPC241512
Remote Similarity	0.6282	NPC74086
Remote Similarity	0.625	NPC25038
Remote Similarity	0.625	NPC288281
Remote Similarity	0.625	NPC473603
Remote Similarity	0.625	NPC476059
Remote Similarity	0.6232	NPC477457
Remote Similarity	0.6232	NPC477456
Remote Similarity	0.6232	NPC475618
Remote Similarity	0.623	NPC228776
Remote Similarity	0.623	NPC288381
Remote Similarity	0.623	NPC32351
Remote Similarity	0.623	NPC20934
Remote Similarity	0.6226	NPC38497
Remote Similarity	0.622	NPC291712
Remote Similarity	0.6203	NPC99308
Remote Similarity	0.6197	NPC473213
Remote Similarity	0.619	NPC217188
Remote Similarity	0.6164	NPC203819
Remote Similarity	0.6154	NPC221763
Remote Similarity	0.6154	NPC471740
Remote Similarity	0.6143	NPC471566
Remote Similarity	0.6143	NPC471556
Remote Similarity	0.6143	NPC471565
Remote Similarity	0.6133	NPC160540
Remote Similarity	0.6129	NPC477458
Remote Similarity	0.6125	NPC123908
Remote Similarity	0.6125	NPC10080
Remote Similarity	0.6098	NPC281172
Remote Similarity	0.6098	NPC133652
Remote Similarity	0.6087	NPC474658
Remote Similarity	0.6066	NPC267110
Remote Similarity	0.6061	NPC281230
Remote Similarity	0.6061	NPC192843
Remote Similarity	0.6056	NPC248125
Remote Similarity	0.6056	NPC469446
Remote Similarity	0.6053	NPC315552
Remote Similarity	0.6034	NPC216921
Remote Similarity	0.6029	NPC143857
Remote Similarity	0.6029	NPC309408
Remote Similarity	0.6029	NPC229252
Remote Similarity	0.6027	NPC88877
Remote Similarity	0.6027	NPC474060
Remote Similarity	0.6027	NPC476591
Remote Similarity	0.6026	NPC478247
Remote Similarity	0.6026	NPC469510
Remote Similarity	0.6026	NPC23778
Remote Similarity	0.6026	NPC478122
Remote Similarity	0.6026	NPC478246
Remote Similarity	0.6024	NPC472009
Remote Similarity	0.6024	NPC203795
Remote Similarity	0.6	NPC95364
Remote Similarity	0.6	NPC297280
Remote Similarity	0.6	NPC475833
Remote Similarity	0.6	NPC100380
Remote Similarity	0.6	NPC287878
Remote Similarity	0.6	NPC316851
Remote Similarity	0.6	NPC286229
Remote Similarity	0.6	NPC142159
Remote Similarity	0.6	NPC471752
Remote Similarity	0.6	NPC173157
Remote Similarity	0.6	NPC128280
Remote Similarity	0.6	NPC4638
Remote Similarity	0.5977	NPC248193
Remote Similarity	0.5976	NPC469884
Remote Similarity	0.5974	NPC110725
Remote Similarity	0.5974	NPC205615
Remote Similarity	0.5974	NPC16279
Remote Similarity	0.5974	NPC256640
Remote Similarity	0.5972	NPC122627
Remote Similarity	0.5972	NPC106613
Remote Similarity	0.5968	NPC176819
Remote Similarity	0.5968	NPC107703
Remote Similarity	0.5968	NPC163984
Remote Similarity	0.5968	NPC58970
Remote Similarity	0.5955	NPC318082
Remote Similarity	0.5952	NPC472007
Remote Similarity	0.5952	NPC471739
Remote Similarity	0.5949	NPC291260
Remote Similarity	0.5949	NPC471299
Remote Similarity	0.5946	NPC477455
Remote Similarity	0.5942	NPC15193
Remote Similarity	0.5942	NPC64971
Remote Similarity	0.5938	NPC268564
Remote Similarity	0.5938	NPC37644
Remote Similarity	0.5932	NPC471753
Remote Similarity	0.593	NPC471399
Remote Similarity	0.593	NPC223093
Remote Similarity	0.593	NPC224270
Remote Similarity	0.5921	NPC122244
Remote Similarity	0.5915	NPC182794
Remote Similarity	0.5915	NPC282760
Remote Similarity	0.5909	NPC150717
Remote Similarity	0.5909	NPC473733
Remote Similarity	0.5904	NPC470177
Remote Similarity	0.5904	NPC242233
Remote Similarity	0.5904	NPC67081
Remote Similarity	0.5904	NPC471223
Remote Similarity	0.5897	NPC82666
Remote Similarity	0.5897	NPC97173
Remote Similarity	0.589	NPC470256
Remote Similarity	0.5882	NPC53454
Remote Similarity	0.5882	NPC278202
Remote Similarity	0.5882	NPC472008
Remote Similarity	0.5875	NPC91332
Remote Similarity	0.5875	NPC162741
Remote Similarity	0.5873	NPC64866
Remote Similarity	0.5873	NPC234829
Remote Similarity	0.5867	NPC133098
Remote Similarity	0.5867	NPC5734
Remote Similarity	0.5862	NPC146852
Remote Similarity	0.5862	NPC32944
Remote Similarity	0.5862	NPC166110
Remote Similarity	0.5862	NPC32552
Remote Similarity	0.5862	NPC193396
Remote Similarity	0.5857	NPC155849
Remote Similarity	0.5857	NPC68110

Drug Structure

NPD8779 OpenBabel08211713082D 63 63 0 0 0 0 0 0 0 0999 V2000 0.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -31.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 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 0.0000 -3.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -29.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -17.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -8.0000 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 1.7321 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -28.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -22.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -9.0000 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 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -30.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -27.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -15.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -9.5000 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 2.5981 -3.5000 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 -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 1 44 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 44 2 0 0 0 0 25 45 1 0 0 0 0 26 45 2 0 0 0 0 27 46 1 0 0 0 0 28 46 2 0 0 0 0 29 47 1 0 0 0 0 30 47 2 0 0 0 0 31 48 1 0 0 0 0 32 48 2 0 0 0 0 33 49 1 0 0 0 0 34 49 2 0 0 0 0 35 50 1 0 0 0 0 36 50 2 0 0 0 0 37 51 1 0 0 0 0 38 51 2 0 0 0 0 39 52 1 0 0 0 0 40 52 2 0 0 0 0 41 53 1 0 0 0 0 42 43 1 0 0 0 0 42 53 2 0 0 0 0 43 55 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 56 60 2 0 0 0 0 57 59 1 0 0 0 0 57 61 2 0 0 0 0 58 59 2 0 0 0 0 58 62 1 0 0 0 0 59 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010992
DrugBank	DB09270
ChEMBL	CHEMBL454801
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01065
PubChem CID
ChEBI	46245
CAS Number	303-98-0

Drug Properties

Molecular Weight	862.68
ALogP	12.6288
MLogP	7.51
XLogP	18.454
HDA	4
HBD	0
Rotatable Bonds	45
TPSA	52.6
RO5 Violation	2