NPASS drugs

Drug Information

Drug ID:	NPD8259
Drug Name:
Molecular Formula:	C40H52O4
Canonical SMILES:	CC(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)C(CC1(C)C)O)C)C)C=CC=C(C=CC1=C(C)C(=O)C(CC1(C)C)O)C
Standard InCHI:	"InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3"
Standard InCHIKey:	MQZIGYBFDRPAKN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8259

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	86274
0.1-0.2	120227
0.2-0.3	4266
0.3-0.4	535
0.4-0.5	281
0.5-0.6	78
0.6-0.7	21
0.7-0.8	18
0.8-0.85	14
0.85-0.9	6
0.9-0.95	3
0.95-1	4

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	NPC74086
High Similarity	1.0	NPC18851
High Similarity	1.0	NPC575307
High Similarity	1.0	NPC611708
High Similarity	0.9459	NPC596744
High Similarity	0.9444	NPC136634
High Similarity	0.9211	NPC571525
High Similarity	0.875	NPC496063
High Similarity	0.875	NPC496816
High Similarity	0.875	NPC545868
High Similarity	0.875	NPC563192
High Similarity	0.85	NPC539276
High Similarity	0.85	NPC562301
Intermediate Similarity	0.8333	NPC145200
Intermediate Similarity	0.8333	NPC119806
Intermediate Similarity	0.8333	NPC186506
Intermediate Similarity	0.8333	NPC59937
Intermediate Similarity	0.8333	NPC509384
Intermediate Similarity	0.8333	NPC510755
Intermediate Similarity	0.8333	NPC522453
Intermediate Similarity	0.8333	NPC533784
Intermediate Similarity	0.8333	NPC576980
Intermediate Similarity	0.8205	NPC540607
Intermediate Similarity	0.814	NPC141403
Intermediate Similarity	0.814	NPC530785
Intermediate Similarity	0.814	NPC531795
Intermediate Similarity	0.814	NPC535611
Intermediate Similarity	0.7955	NPC529526
Intermediate Similarity	0.7955	NPC553141
Intermediate Similarity	0.7778	NPC278904
Intermediate Similarity	0.7778	NPC516006
Intermediate Similarity	0.7778	NPC565275
Intermediate Similarity	0.7609	NPC516545
Intermediate Similarity	0.7609	NPC596545
Intermediate Similarity	0.7447	NPC508299
Intermediate Similarity	0.7447	NPC542958
Intermediate Similarity	0.7447	NPC545982
Intermediate Similarity	0.7447	NPC547145
Intermediate Similarity	0.7447	NPC593717
Intermediate Similarity	0.7143	NPC499888
Intermediate Similarity	0.7	NPC495430
Intermediate Similarity	0.7	NPC524981
Intermediate Similarity	0.7	NPC528011
Intermediate Similarity	0.7	NPC538643
Intermediate Similarity	0.7	NPC597827
Remote Similarity	0.6939	NPC543883
Remote Similarity	0.6863	NPC146504
Remote Similarity	0.6842	NPC548775
Remote Similarity	0.6842	NPC597706
Remote Similarity	0.6731	NPC520084
Remote Similarity	0.6731	NPC574816
Remote Similarity	0.6731	NPC584925
Remote Similarity	0.6481	NPC505911
Remote Similarity	0.6481	NPC550635
Remote Similarity	0.641	NPC560028
Remote Similarity	0.6364	NPC574743
Remote Similarity	0.6304	NPC597646
Remote Similarity	0.625	NPC537324
Remote Similarity	0.619	NPC266496
Remote Similarity	0.614	NPC595289
Remote Similarity	0.6122	NPC294917
Remote Similarity	0.6122	NPC498685
Remote Similarity	0.6122	NPC512691
Remote Similarity	0.6111	NPC505874
Remote Similarity	0.6034	NPC537558
Remote Similarity	0.6034	NPC558609
Remote Similarity	0.5952	NPC4638
Remote Similarity	0.5952	NPC567321
Remote Similarity	0.5918	NPC15490
Remote Similarity	0.5918	NPC528137
Remote Similarity	0.5909	NPC570136
Remote Similarity	0.587	NPC196832
Remote Similarity	0.587	NPC553045
Remote Similarity	0.5833	NPC501435
Remote Similarity	0.5833	NPC558530
Remote Similarity	0.5833	NPC565369
Remote Similarity	0.58	NPC500497
Remote Similarity	0.5714	NPC45782
Remote Similarity	0.5714	NPC136514
Remote Similarity	0.5714	NPC491020
Remote Similarity	0.5714	NPC529392
Remote Similarity	0.5714	NPC565387
Remote Similarity	0.5714	NPC579580
Remote Similarity	0.5714	NPC587185
Remote Similarity	0.5714	NPC593249
Remote Similarity	0.5682	NPC579811
Remote Similarity	0.5645	NPC547502
Remote Similarity	0.56	NPC87454
Remote Similarity	0.56	NPC553268
Remote Similarity	0.5581	NPC499743
Remote Similarity	0.5581	NPC532040
Remote Similarity	0.5581	NPC541137
Remote Similarity	0.5581	NPC581813
Remote Similarity	0.5532	NPC306296
Remote Similarity	0.5532	NPC499960
Remote Similarity	0.5532	NPC531934
Remote Similarity	0.5532	NPC570272
Remote Similarity	0.551	NPC573082
Remote Similarity	0.5472	NPC587465
Remote Similarity	0.5455	NPC138397
Remote Similarity	0.5455	NPC5616
Remote Similarity	0.5455	NPC501009
Remote Similarity	0.5455	NPC504528
Remote Similarity	0.5455	NPC561634
Remote Similarity	0.5455	NPC565439
Remote Similarity	0.5435	NPC513589
Remote Similarity	0.5435	NPC583367
Remote Similarity	0.5435	NPC606837
Remote Similarity	0.54	NPC176980
Remote Similarity	0.54	NPC309379
Remote Similarity	0.537	NPC499677
Remote Similarity	0.537	NPC570685
Remote Similarity	0.5319	NPC549931
Remote Similarity	0.5294	NPC183736
Remote Similarity	0.5294	NPC146591
Remote Similarity	0.5294	NPC535099
Remote Similarity	0.5294	NPC568097
Remote Similarity	0.5294	NPC568728
Remote Similarity	0.5294	NPC572459
Remote Similarity	0.5263	NPC559565
Remote Similarity	0.5217	NPC494255
Remote Similarity	0.5217	NPC526576
Remote Similarity	0.5217	NPC528578
Remote Similarity	0.5208	NPC44155
Remote Similarity	0.5208	NPC191407
Remote Similarity	0.5208	NPC563781
Remote Similarity	0.5192	NPC94957
Remote Similarity	0.5192	NPC262252
Remote Similarity	0.5192	NPC545219
Remote Similarity	0.5192	NPC570036
Remote Similarity	0.5122	NPC545411
Remote Similarity	0.5106	NPC509000
Remote Similarity	0.5106	NPC569326
Remote Similarity	0.5106	NPC591281
Remote Similarity	0.5102	NPC521128
Remote Similarity	0.5102	NPC554424
Remote Similarity	0.5098	NPC495519
Remote Similarity	0.5094	NPC261681
Remote Similarity	0.5094	NPC509138
Remote Similarity	0.5094	NPC511491
Remote Similarity	0.5094	NPC525234
Remote Similarity	0.5094	NPC533152
Remote Similarity	0.5091	NPC503697
Remote Similarity	0.5091	NPC532031

Drug Structure

NPD8259 OpenBabel08211713002D 46 47 0 0 1 0 0 0 0 0999 V2000 7.7942 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 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 10.3923 -8.0000 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 12.6244 -5.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6244 -5.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -8.0000 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 7.7942 -6.5000 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 9.5263 -6.5000 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 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 12.9904 -6.5000 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 6.9282 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 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 11.2583 -7.5000 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 11.2583 -6.5000 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 12.9904 -7.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1244 -8.0000 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 12.1244 -6.0000 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 13.8564 -8.0000 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 12.1244 -9.0000 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 14.7224 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 39 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 3 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 3 0 0 0 13 19 1 0 0 0 0 14 18 2 3 0 0 0 14 20 1 0 0 0 0 15 27 2 3 0 0 0 16 28 2 3 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 2 3 0 0 0 20 30 2 3 0 0 0 21 23 2 3 0 0 0 21 29 1 0 0 0 0 22 24 2 3 0 0 0 22 30 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 39 1 0 0 0 0 26 36 1 0 0 0 0 26 40 1 0 0 0 0 31 33 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 37 1 0 0 0 0 35 41 1 0 0 0 0 36 38 1 0 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 38 44 2 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003771
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2246
ChEBI
CAS Number

Drug Properties

Molecular Weight	596.39
ALogP	7.6238
MLogP	5.42
XLogP	9.696
HDA	4
HBD	2
Rotatable Bonds	22
TPSA	74.6
RO5 Violation	1