NPASS drugs

Drug Information

Drug ID:	NPD8304
Drug Name:
Molecular Formula:	C41H71NO6
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)c1cccnc1
Standard InCHI:	InChI=1S/C41H71NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39(43)46-35-38(36-47-41(45)37-30-29-33-42-34-37)48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,38H,3-28,31-32,35-36H2,1-2H3
Standard InCHIKey:	HOTHIZPJZICUAJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8304

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	187
0.1-0.2	1255
0.2-0.3	5388
0.3-0.4	9150
0.4-0.5	11231
0.5-0.6	2613
0.6-0.7	821
0.7-0.8	172
0.8-0.85	69
0.85-0.9	4
0.9-0.95	0
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	0.8931	NPC107287
High Similarity	0.8679	NPC112741
High Similarity	0.8503	NPC40919
High Similarity	0.8503	NPC470189
Intermediate Similarity	0.8495	NPC472752
Intermediate Similarity	0.8457	NPC280473
Intermediate Similarity	0.8457	NPC323551
Intermediate Similarity	0.8457	NPC476467
Intermediate Similarity	0.8441	NPC470190
Intermediate Similarity	0.8413	NPC41724
Intermediate Similarity	0.8413	NPC51008
Intermediate Similarity	0.8412	NPC249614
Intermediate Similarity	0.8378	NPC289086
Intermediate Similarity	0.8368	NPC4421
Intermediate Similarity	0.8325	NPC62844
Intermediate Similarity	0.8325	NPC207531
Intermediate Similarity	0.8325	NPC477909
Intermediate Similarity	0.8325	NPC477907
Intermediate Similarity	0.8325	NPC42678
Intermediate Similarity	0.8325	NPC193361
Intermediate Similarity	0.8298	NPC48042
Intermediate Similarity	0.8298	NPC304179
Intermediate Similarity	0.8298	NPC472550
Intermediate Similarity	0.8281	NPC471016
Intermediate Similarity	0.8272	NPC264674
Intermediate Similarity	0.8263	NPC472553
Intermediate Similarity	0.8261	NPC230085
Intermediate Similarity	0.8261	NPC159630
Intermediate Similarity	0.8245	NPC63041
Intermediate Similarity	0.8238	NPC75600
Intermediate Similarity	0.8238	NPC212768
Intermediate Similarity	0.8238	NPC473089
Intermediate Similarity	0.8238	NPC319556
Intermediate Similarity	0.8238	NPC187494
Intermediate Similarity	0.8238	NPC62367
Intermediate Similarity	0.8238	NPC6576
Intermediate Similarity	0.8238	NPC158020
Intermediate Similarity	0.8238	NPC473115
Intermediate Similarity	0.8235	NPC309498
Intermediate Similarity	0.8229	NPC317010
Intermediate Similarity	0.8229	NPC470306
Intermediate Similarity	0.822	NPC165837
Intermediate Similarity	0.8196	NPC84815
Intermediate Similarity	0.8196	NPC301368
Intermediate Similarity	0.8196	NPC216428
Intermediate Similarity	0.8193	NPC263455
Intermediate Similarity	0.8187	NPC135950
Intermediate Similarity	0.8187	NPC475408
Intermediate Similarity	0.8187	NPC471014
Intermediate Similarity	0.8177	NPC319128
Intermediate Similarity	0.8154	NPC477901
Intermediate Similarity	0.8112	NPC477903
Intermediate Similarity	0.8112	NPC477912
Intermediate Similarity	0.8108	NPC103361
Intermediate Similarity	0.8098	NPC167400
Intermediate Similarity	0.8093	NPC477908
Intermediate Similarity	0.8093	NPC206343
Intermediate Similarity	0.8093	NPC6981
Intermediate Similarity	0.8083	NPC228331
Intermediate Similarity	0.8071	NPC477788
Intermediate Similarity	0.8071	NPC235364
Intermediate Similarity	0.8071	NPC127026
Intermediate Similarity	0.8071	NPC127720
Intermediate Similarity	0.8051	NPC144779
Intermediate Similarity	0.8051	NPC294579
Intermediate Similarity	0.8041	NPC477910
Intermediate Similarity	0.803	NPC76565
Intermediate Similarity	0.803	NPC57797
Intermediate Similarity	0.803	NPC471980
Intermediate Similarity	0.803	NPC250807
Intermediate Similarity	0.8024	NPC312860
Intermediate Similarity	0.8021	NPC328559
Intermediate Similarity	0.801	NPC472555
Intermediate Similarity	0.799	NPC26881
Intermediate Similarity	0.799	NPC328154
Intermediate Similarity	0.799	NPC475498
Intermediate Similarity	0.799	NPC477900
Intermediate Similarity	0.799	NPC233727
Intermediate Similarity	0.799	NPC477902
Intermediate Similarity	0.799	NPC473850
Intermediate Similarity	0.799	NPC477899
Intermediate Similarity	0.799	NPC475137
Intermediate Similarity	0.7968	NPC470279
Intermediate Similarity	0.7957	NPC324245
Intermediate Similarity	0.7957	NPC320748
Intermediate Similarity	0.795	NPC148860
Intermediate Similarity	0.795	NPC473506
Intermediate Similarity	0.7927	NPC471323
Intermediate Similarity	0.7926	NPC32451
Intermediate Similarity	0.7914	NPC123395
Intermediate Similarity	0.7912	NPC44354
Intermediate Similarity	0.791	NPC477787
Intermediate Similarity	0.791	NPC124029
Intermediate Similarity	0.791	NPC328186
Intermediate Similarity	0.791	NPC476110
Intermediate Similarity	0.791	NPC228377
Intermediate Similarity	0.791	NPC475601
Intermediate Similarity	0.791	NPC475631
Intermediate Similarity	0.791	NPC87152
Intermediate Similarity	0.791	NPC211920
Intermediate Similarity	0.791	NPC122968
Intermediate Similarity	0.791	NPC146824
Intermediate Similarity	0.791	NPC475600
Intermediate Similarity	0.7889	NPC477911
Intermediate Similarity	0.7872	NPC79223
Intermediate Similarity	0.7871	NPC471190
Intermediate Similarity	0.7871	NPC471977
Intermediate Similarity	0.7871	NPC475644
Intermediate Similarity	0.7871	NPC475362
Intermediate Similarity	0.7871	NPC470486
Intermediate Similarity	0.7845	NPC282103
Intermediate Similarity	0.7841	NPC191310
Intermediate Similarity	0.7833	NPC91125
Intermediate Similarity	0.7807	NPC329024
Intermediate Similarity	0.7794	NPC473689
Intermediate Similarity	0.7794	NPC316841
Intermediate Similarity	0.7794	NPC475596
Intermediate Similarity	0.7794	NPC475303
Intermediate Similarity	0.7794	NPC477906
Intermediate Similarity	0.7794	NPC292416
Intermediate Similarity	0.7794	NPC96801
Intermediate Similarity	0.7794	NPC150698
Intermediate Similarity	0.779	NPC207851
Intermediate Similarity	0.7756	NPC30456
Intermediate Similarity	0.7756	NPC244839
Intermediate Similarity	0.7756	NPC319880
Intermediate Similarity	0.7756	NPC469748
Intermediate Similarity	0.7756	NPC213143
Intermediate Similarity	0.7756	NPC320324
Intermediate Similarity	0.7754	NPC109922
Intermediate Similarity	0.7742	NPC103230
Intermediate Similarity	0.7734	NPC14116
Intermediate Similarity	0.7734	NPC285411
Intermediate Similarity	0.772	NPC156044
Intermediate Similarity	0.7718	NPC238278
Intermediate Similarity	0.7718	NPC237702
Intermediate Similarity	0.7714	NPC41717
Intermediate Similarity	0.7704	NPC111732
Intermediate Similarity	0.7696	NPC134384
Intermediate Similarity	0.7696	NPC311196
Intermediate Similarity	0.7684	NPC273532
Intermediate Similarity	0.7681	NPC327769
Intermediate Similarity	0.7681	NPC475406
Intermediate Similarity	0.7681	NPC35208
Intermediate Similarity	0.7681	NPC475426
Intermediate Similarity	0.7681	NPC170751
Intermediate Similarity	0.7676	NPC469489
Intermediate Similarity	0.7672	NPC59033
Intermediate Similarity	0.7672	NPC317672
Intermediate Similarity	0.7644	NPC38959
Intermediate Similarity	0.7644	NPC327904
Intermediate Similarity	0.7634	NPC138370
Intermediate Similarity	0.763	NPC113812
Intermediate Similarity	0.7617	NPC12944
Intermediate Similarity	0.7617	NPC25442
Intermediate Similarity	0.7614	NPC292517
Intermediate Similarity	0.7571	NPC470894
Intermediate Similarity	0.7569	NPC164340
Intermediate Similarity	0.7536	NPC253482
Intermediate Similarity	0.75	NPC30570
Intermediate Similarity	0.75	NPC471546
Intermediate Similarity	0.7463	NPC162812
Intermediate Similarity	0.7459	NPC84347
Intermediate Similarity	0.7449	NPC475835
Intermediate Similarity	0.7437	NPC318299
Intermediate Similarity	0.743	NPC475648
Intermediate Similarity	0.74	NPC317752
Intermediate Similarity	0.7391	NPC471589
Intermediate Similarity	0.7371	NPC155792
Intermediate Similarity	0.7363	NPC476419
Intermediate Similarity	0.7349	NPC114310
Intermediate Similarity	0.7316	NPC56170
Intermediate Similarity	0.731	NPC315638
Intermediate Similarity	0.731	NPC314855
Intermediate Similarity	0.731	NPC313796
Intermediate Similarity	0.731	NPC313345
Intermediate Similarity	0.7296	NPC317572
Intermediate Similarity	0.7289	NPC29702
Intermediate Similarity	0.7287	NPC328798
Intermediate Similarity	0.7287	NPC325775
Intermediate Similarity	0.7281	NPC475533
Intermediate Similarity	0.7273	NPC315545
Intermediate Similarity	0.7273	NPC314297
Intermediate Similarity	0.7263	NPC114974
Intermediate Similarity	0.7258	NPC327373
Intermediate Similarity	0.7255	NPC314270
Intermediate Similarity	0.725	NPC123839
Intermediate Similarity	0.7248	NPC324619
Intermediate Similarity	0.7248	NPC475315
Intermediate Similarity	0.7235	NPC148896
Intermediate Similarity	0.7235	NPC471013
Intermediate Similarity	0.7235	NPC180668
Intermediate Similarity	0.7219	NPC46895
Intermediate Similarity	0.7212	NPC322488
Intermediate Similarity	0.7178	NPC118940
Intermediate Similarity	0.7164	NPC314834
Intermediate Similarity	0.7151	NPC71079
Intermediate Similarity	0.7151	NPC471997
Intermediate Similarity	0.715	NPC266249
Intermediate Similarity	0.715	NPC146724

Drug Structure

NPD8304 OpenBabel08211713012D 48 48 0 0 1 0 0 0 0 0999 V2000 -4.3301 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -14.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -13.0000 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 -3.4641 -12.0000 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 -2.5981 -11.5000 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 -2.5981 -10.5000 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 -1.7321 -10.0000 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 -1.7321 -9.0000 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 -0.8660 -8.5000 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 -0.8660 -7.5000 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 -0.0000 -7.0000 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 -0.0000 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 -0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 2.5981 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 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 14 1 0 0 0 0 13 15 1 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 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 37 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 42 2 0 0 0 0 34 37 2 0 0 0 0 34 42 1 0 0 0 0 35 38 1 0 0 0 0 35 46 1 0 0 0 0 36 38 1 0 0 0 0 36 47 1 0 0 0 0 37 41 1 0 0 0 0 38 48 1 0 0 0 0 39 43 2 0 0 0 0 39 46 1 0 0 0 0 40 44 2 0 0 0 0 40 48 1 0 0 0 0 41 45 2 0 0 0 0 41 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007644
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	178041
ChEBI
CAS Number

Drug Properties

Molecular Weight	673.53
ALogP	-7.6163
MLogP	5.2
XLogP	16.357
HDA	7
HBD	0
Rotatable Bonds	39
TPSA	91.79
RO5 Violation	2