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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	104561
0.1-0.2	99333
0.2-0.3	6823
0.3-0.4	859
0.4-0.5	130
0.5-0.6	9
0.6-0.7	10
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	12

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC200831
High Similarity	1.0	NPC206089
High Similarity	1.0	NPC224103
High Similarity	1.0	NPC299369
High Similarity	1.0	NPC478296
High Similarity	1.0	NPC510356
High Similarity	1.0	NPC606155
High Similarity	1.0	NPC551572
High Similarity	1.0	NPC571721
High Similarity	1.0	NPC595666
High Similarity	1.0	NPC609577
High Similarity	0.9706	NPC588826
Intermediate Similarity	0.75	NPC478278
Intermediate Similarity	0.7143	NPC317796
Intermediate Similarity	0.7	NPC575404
Remote Similarity	0.6905	NPC177983
Remote Similarity	0.6905	NPC478292
Remote Similarity	0.6905	NPC261426
Remote Similarity	0.6905	NPC557154
Remote Similarity	0.6905	NPC590140
Remote Similarity	0.6905	NPC593289
Remote Similarity	0.6444	NPC110105
Remote Similarity	0.6444	NPC218287
Remote Similarity	0.6444	NPC521479
Remote Similarity	0.6047	NPC518510
Remote Similarity	0.5435	NPC323512
Remote Similarity	0.5435	NPC324979
Remote Similarity	0.5435	NPC494992
Remote Similarity	0.5435	NPC503079
Remote Similarity	0.5435	NPC562000
Remote Similarity	0.5435	NPC584036
Remote Similarity	0.5217	NPC579988
Remote Similarity	0.5102	NPC487227
Remote Similarity	0.5102	NPC580798

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	0
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