NPASS drugs

Drug Information

Drug ID:	NPD4627
Drug Name:
Molecular Formula:	C21H26O3
Canonical SMILES:	OCC#CCCCC#CCCCCC1=C(C)C(=O)C(=C(C1=O)C)C
Standard InCHI:	InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
Standard InCHIKey:	WDEABJKSGGRCQA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4627

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	67
0.1-0.2	1965
0.2-0.3	11312
0.3-0.4	9646
0.4-0.5	5361
0.5-0.6	2285
0.6-0.7	233
0.7-0.8	21
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7636	NPC474391
Intermediate Similarity	0.7458	NPC473733
Intermediate Similarity	0.7273	NPC477452
Intermediate Similarity	0.7193	NPC477458
Intermediate Similarity	0.7143	NPC473212
Intermediate Similarity	0.7143	NPC254449
Intermediate Similarity	0.7143	NPC15130
Intermediate Similarity	0.7143	NPC138056
Intermediate Similarity	0.7143	NPC115752
Intermediate Similarity	0.7143	NPC168407
Intermediate Similarity	0.7097	NPC473652
Intermediate Similarity	0.7037	NPC25771
Intermediate Similarity	0.7031	NPC143168
Intermediate Similarity	0.7031	NPC473211
Intermediate Similarity	0.7031	NPC53109
Intermediate Similarity	0.7031	NPC473210
Intermediate Similarity	0.7031	NPC477830
Intermediate Similarity	0.7031	NPC477707
Intermediate Similarity	0.7018	NPC225974
Intermediate Similarity	0.7018	NPC288381
Intermediate Similarity	0.7018	NPC20934
Remote Similarity	0.6949	NPC284224
Remote Similarity	0.6923	NPC7029
Remote Similarity	0.6912	NPC94488
Remote Similarity	0.6909	NPC191337
Remote Similarity	0.6897	NPC234829
Remote Similarity	0.6866	NPC473213
Remote Similarity	0.6866	NPC243272
Remote Similarity	0.6852	NPC292463
Remote Similarity	0.6842	NPC145311
Remote Similarity	0.6833	NPC250539
Remote Similarity	0.6833	NPC300121
Remote Similarity	0.6833	NPC189677
Remote Similarity	0.6818	NPC474304
Remote Similarity	0.6818	NPC474329
Remote Similarity	0.6818	NPC61473
Remote Similarity	0.6812	NPC173321
Remote Similarity	0.6786	NPC14917
Remote Similarity	0.6786	NPC4079
Remote Similarity	0.6786	NPC236355
Remote Similarity	0.6774	NPC268185
Remote Similarity	0.6765	NPC146376
Remote Similarity	0.6765	NPC125578
Remote Similarity	0.6765	NPC263382
Remote Similarity	0.6727	NPC477686
Remote Similarity	0.6724	NPC32351
Remote Similarity	0.6724	NPC15325
Remote Similarity	0.6724	NPC116906
Remote Similarity	0.6721	NPC471239
Remote Similarity	0.6719	NPC235242
Remote Similarity	0.6667	NPC474400
Remote Similarity	0.6667	NPC474141
Remote Similarity	0.6667	NPC262673
Remote Similarity	0.6667	NPC217188
Remote Similarity	0.6667	NPC61177
Remote Similarity	0.6667	NPC34622
Remote Similarity	0.6667	NPC150162
Remote Similarity	0.6615	NPC260573
Remote Similarity	0.6607	NPC474362
Remote Similarity	0.6607	NPC474202
Remote Similarity	0.6575	NPC477708
Remote Similarity	0.6571	NPC291062
Remote Similarity	0.6571	NPC94743
Remote Similarity	0.6567	NPC98897
Remote Similarity	0.6567	NPC296436
Remote Similarity	0.6567	NPC176215
Remote Similarity	0.6552	NPC267110
Remote Similarity	0.6528	NPC470299
Remote Similarity	0.6522	NPC155198
Remote Similarity	0.6515	NPC57463
Remote Similarity	0.6515	NPC151728
Remote Similarity	0.6508	NPC192427
Remote Similarity	0.6508	NPC193975
Remote Similarity	0.65	NPC22182
Remote Similarity	0.65	NPC473705
Remote Similarity	0.6491	NPC262558
Remote Similarity	0.6491	NPC100380
Remote Similarity	0.6491	NPC8610
Remote Similarity	0.6486	NPC471061
Remote Similarity	0.6471	NPC137163
Remote Similarity	0.6471	NPC16119
Remote Similarity	0.6452	NPC275472
Remote Similarity	0.6441	NPC228776
Remote Similarity	0.6438	NPC114236
Remote Similarity	0.6429	NPC267514
Remote Similarity	0.6429	NPC145755
Remote Similarity	0.6429	NPC469914
Remote Similarity	0.6418	NPC470320
Remote Similarity	0.6418	NPC226592
Remote Similarity	0.6406	NPC27610
Remote Similarity	0.6406	NPC56905
Remote Similarity	0.6406	NPC320421
Remote Similarity	0.64	NPC475994
Remote Similarity	0.6393	NPC268564
Remote Similarity	0.6389	NPC261316
Remote Similarity	0.6389	NPC49737
Remote Similarity	0.6379	NPC324812
Remote Similarity	0.6377	NPC474619
Remote Similarity	0.6377	NPC106613
Remote Similarity	0.6377	NPC269985
Remote Similarity	0.6351	NPC263582
Remote Similarity	0.6351	NPC470525
Remote Similarity	0.6349	NPC179764
Remote Similarity	0.6349	NPC187777
Remote Similarity	0.6349	NPC40148
Remote Similarity	0.6338	NPC477455
Remote Similarity	0.6338	NPC280256
Remote Similarity	0.6333	NPC64866
Remote Similarity	0.6324	NPC251118
Remote Similarity	0.6316	NPC239754
Remote Similarity	0.6308	NPC106851
Remote Similarity	0.6308	NPC472304
Remote Similarity	0.6308	NPC276764
Remote Similarity	0.6308	NPC274927
Remote Similarity	0.6308	NPC259261
Remote Similarity	0.6301	NPC264178
Remote Similarity	0.6301	NPC227396
Remote Similarity	0.629	NPC87394
Remote Similarity	0.629	NPC209431
Remote Similarity	0.629	NPC100809
Remote Similarity	0.629	NPC48058
Remote Similarity	0.6286	NPC134385
Remote Similarity	0.6271	NPC31194
Remote Similarity	0.6271	NPC85079
Remote Similarity	0.6271	NPC248884
Remote Similarity	0.6269	NPC32285
Remote Similarity	0.6269	NPC288253
Remote Similarity	0.6267	NPC473536
Remote Similarity	0.6267	NPC197659
Remote Similarity	0.625	NPC283502
Remote Similarity	0.625	NPC186531
Remote Similarity	0.625	NPC144627
Remote Similarity	0.625	NPC193695
Remote Similarity	0.625	NPC115385
Remote Similarity	0.625	NPC301972
Remote Similarity	0.625	NPC192843
Remote Similarity	0.6234	NPC2482
Remote Similarity	0.6216	NPC474011
Remote Similarity	0.6212	NPC174447
Remote Similarity	0.6212	NPC243532
Remote Similarity	0.6212	NPC122521
Remote Similarity	0.6212	NPC143857
Remote Similarity	0.6212	NPC127582
Remote Similarity	0.6212	NPC229252
Remote Similarity	0.6212	NPC251042
Remote Similarity	0.6207	NPC163751
Remote Similarity	0.6207	NPC110234
Remote Similarity	0.6207	NPC55063
Remote Similarity	0.6207	NPC44363
Remote Similarity	0.6207	NPC19834
Remote Similarity	0.6197	NPC236208
Remote Similarity	0.6197	NPC250928
Remote Similarity	0.6197	NPC10758
Remote Similarity	0.6197	NPC143396
Remote Similarity	0.619	NPC188789
Remote Similarity	0.619	NPC473863
Remote Similarity	0.619	NPC274290
Remote Similarity	0.619	NPC54766
Remote Similarity	0.6184	NPC62336
Remote Similarity	0.6184	NPC478122
Remote Similarity	0.6184	NPC178852
Remote Similarity	0.6184	NPC231739
Remote Similarity	0.6182	NPC270170
Remote Similarity	0.6182	NPC7754
Remote Similarity	0.6176	NPC212210
Remote Similarity	0.6176	NPC4638
Remote Similarity	0.6167	NPC473487
Remote Similarity	0.6167	NPC118788
Remote Similarity	0.6167	NPC72699
Remote Similarity	0.6167	NPC163984
Remote Similarity	0.6167	NPC176819
Remote Similarity	0.6167	NPC58970
Remote Similarity	0.6164	NPC323437
Remote Similarity	0.6164	NPC201562
Remote Similarity	0.6164	NPC109576
Remote Similarity	0.6164	NPC130016
Remote Similarity	0.6164	NPC186042
Remote Similarity	0.6164	NPC29542
Remote Similarity	0.6164	NPC180015
Remote Similarity	0.6164	NPC56747
Remote Similarity	0.6154	NPC311852
Remote Similarity	0.6154	NPC94991
Remote Similarity	0.6154	NPC136150
Remote Similarity	0.6154	NPC266295
Remote Similarity	0.6154	NPC116797
Remote Similarity	0.6154	NPC121984
Remote Similarity	0.6145	NPC26959
Remote Similarity	0.6145	NPC268406
Remote Similarity	0.6143	NPC472875
Remote Similarity	0.6143	NPC96962
Remote Similarity	0.614	NPC108195
Remote Similarity	0.6133	NPC469646
Remote Similarity	0.6129	NPC45283
Remote Similarity	0.6129	NPC296311
Remote Similarity	0.6119	NPC40082
Remote Similarity	0.6119	NPC97322
Remote Similarity	0.6119	NPC201939
Remote Similarity	0.6119	NPC213152
Remote Similarity	0.6111	NPC318766
Remote Similarity	0.6104	NPC472490

Drug Structure

NPD4627 OpenBabel08211705262D 25 25 0 0 0 0 0 0 0 0999 V2000 0.8660 -2.5000 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 2.5981 0.5000 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 -4.3301 0.5000 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 -5.1962 1.0000 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 -6.0622 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 -6.9282 1.0000 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 -7.7942 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 -8.6603 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 -0.0000 -1.0000 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 0.8660 0.5000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 3 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 3 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000128
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	1967
ChEBI
CAS Number

Drug Properties

Molecular Weight	326.19
ALogP	1.6693
MLogP	3.44
XLogP	3.087
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	54.37
RO5 Violation	0