NPASS drugs

Drug Information

Drug ID:	NPD6109
Drug Name:	Icosabutate
Molecular Formula:	C24H38O3
Canonical SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCOC(C(=O)O)CC
Standard InCHI:	InChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-
Standard InCHIKey:	VOGXDRFFBBLZBT-AAQCHOMXSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6109

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	64
0.1-0.2	1799
0.2-0.3	9330
0.3-0.4	9955
0.4-0.5	7220
0.5-0.6	2025
0.6-0.7	411
0.7-0.8	76
0.8-0.85	8
0.85-0.9	2
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	0.8644	NPC321919
High Similarity	0.8644	NPC81896
Intermediate Similarity	0.8136	NPC323597
Intermediate Similarity	0.8136	NPC323498
Intermediate Similarity	0.8136	NPC211752
Intermediate Similarity	0.8136	NPC323436
Intermediate Similarity	0.8095	NPC476655
Intermediate Similarity	0.8095	NPC476657
Intermediate Similarity	0.8095	NPC476654
Intermediate Similarity	0.8	NPC477778
Intermediate Similarity	0.7969	NPC476659
Intermediate Similarity	0.7969	NPC478101
Intermediate Similarity	0.7969	NPC476656
Intermediate Similarity	0.7966	NPC327388
Intermediate Similarity	0.7937	NPC476658
Intermediate Similarity	0.791	NPC477983
Intermediate Similarity	0.791	NPC477981
Intermediate Similarity	0.7846	NPC22101
Intermediate Similarity	0.7846	NPC104537
Intermediate Similarity	0.7846	NPC127091
Intermediate Similarity	0.7846	NPC330426
Intermediate Similarity	0.7846	NPC148192
Intermediate Similarity	0.7846	NPC478100
Intermediate Similarity	0.7846	NPC271921
Intermediate Similarity	0.7759	NPC477781
Intermediate Similarity	0.7759	NPC477780
Intermediate Similarity	0.7727	NPC473559
Intermediate Similarity	0.7727	NPC273508
Intermediate Similarity	0.7727	NPC209327
Intermediate Similarity	0.7727	NPC141481
Intermediate Similarity	0.7727	NPC48218
Intermediate Similarity	0.7727	NPC324981
Intermediate Similarity	0.7714	NPC470899
Intermediate Similarity	0.7627	NPC137538
Intermediate Similarity	0.7619	NPC328776
Intermediate Similarity	0.7619	NPC320305
Intermediate Similarity	0.7619	NPC321838
Intermediate Similarity	0.7612	NPC130618
Intermediate Similarity	0.7581	NPC322186
Intermediate Similarity	0.7576	NPC478097
Intermediate Similarity	0.7576	NPC473829
Intermediate Similarity	0.7576	NPC475443
Intermediate Similarity	0.7538	NPC478098
Intermediate Similarity	0.7538	NPC478099
Intermediate Similarity	0.75	NPC476660
Intermediate Similarity	0.75	NPC52264
Intermediate Similarity	0.75	NPC42526
Intermediate Similarity	0.75	NPC91495
Intermediate Similarity	0.7463	NPC477980
Intermediate Similarity	0.7455	NPC117572
Intermediate Similarity	0.7429	NPC473489
Intermediate Similarity	0.7407	NPC270796
Intermediate Similarity	0.7385	NPC328089
Intermediate Similarity	0.7385	NPC68343
Intermediate Similarity	0.7353	NPC473772
Intermediate Similarity	0.7344	NPC201939
Intermediate Similarity	0.7324	NPC473582
Intermediate Similarity	0.7313	NPC25298
Intermediate Similarity	0.7302	NPC329249
Intermediate Similarity	0.7302	NPC322002
Intermediate Similarity	0.7241	NPC59051
Intermediate Similarity	0.7231	NPC54925
Intermediate Similarity	0.7188	NPC243532
Intermediate Similarity	0.7188	NPC327112
Intermediate Similarity	0.7188	NPC328311
Intermediate Similarity	0.7183	NPC474321
Intermediate Similarity	0.7183	NPC326504
Intermediate Similarity	0.7164	NPC83965
Intermediate Similarity	0.7164	NPC477982
Intermediate Similarity	0.7101	NPC475982
Intermediate Similarity	0.7077	NPC64971
Intermediate Similarity	0.7077	NPC113293
Intermediate Similarity	0.7069	NPC5413
Intermediate Similarity	0.7069	NPC149821
Intermediate Similarity	0.7059	NPC193029
Intermediate Similarity	0.7059	NPC473357
Intermediate Similarity	0.7059	NPC122627
Intermediate Similarity	0.7059	NPC26500
Intermediate Similarity	0.7059	NPC99619
Intermediate Similarity	0.7042	NPC470435
Intermediate Similarity	0.7027	NPC318481
Intermediate Similarity	0.7015	NPC176215
Intermediate Similarity	0.7015	NPC296436
Intermediate Similarity	0.7015	NPC19769
Intermediate Similarity	0.7	NPC92114
Intermediate Similarity	0.7	NPC236872
Remote Similarity	0.6984	NPC472445
Remote Similarity	0.6944	NPC160540
Remote Similarity	0.6935	NPC28779
Remote Similarity	0.6935	NPC200845
Remote Similarity	0.6935	NPC10316
Remote Similarity	0.6935	NPC223677
Remote Similarity	0.6935	NPC128061
Remote Similarity	0.6912	NPC201356
Remote Similarity	0.6897	NPC207292
Remote Similarity	0.6892	NPC110813
Remote Similarity	0.6885	NPC70387
Remote Similarity	0.6885	NPC321062
Remote Similarity	0.6883	NPC477487
Remote Similarity	0.6875	NPC478096
Remote Similarity	0.6866	NPC475221
Remote Similarity	0.6857	NPC470436
Remote Similarity	0.6857	NPC317583
Remote Similarity	0.6833	NPC48162
Remote Similarity	0.6825	NPC477201
Remote Similarity	0.6818	NPC26810
Remote Similarity	0.68	NPC133377
Remote Similarity	0.68	NPC317263
Remote Similarity	0.68	NPC11796
Remote Similarity	0.68	NPC218817
Remote Similarity	0.678	NPC163345
Remote Similarity	0.678	NPC207815
Remote Similarity	0.6774	NPC290563
Remote Similarity	0.6774	NPC87564
Remote Similarity	0.6774	NPC281972
Remote Similarity	0.6774	NPC32467
Remote Similarity	0.6774	NPC154245
Remote Similarity	0.6774	NPC6095
Remote Similarity	0.6774	NPC261831
Remote Similarity	0.6774	NPC322461
Remote Similarity	0.6774	NPC25417
Remote Similarity	0.6774	NPC85813
Remote Similarity	0.6774	NPC424
Remote Similarity	0.6774	NPC88966
Remote Similarity	0.6769	NPC329424
Remote Similarity	0.6769	NPC318306
Remote Similarity	0.6769	NPC478095
Remote Similarity	0.6769	NPC278202
Remote Similarity	0.6769	NPC222852
Remote Similarity	0.6765	NPC320642
Remote Similarity	0.6765	NPC245947
Remote Similarity	0.6765	NPC96414
Remote Similarity	0.6765	NPC326268
Remote Similarity	0.6765	NPC255863
Remote Similarity	0.6765	NPC136164
Remote Similarity	0.6765	NPC318420
Remote Similarity	0.6765	NPC323045
Remote Similarity	0.6765	NPC317881
Remote Similarity	0.6724	NPC42304
Remote Similarity	0.6719	NPC44542
Remote Similarity	0.6716	NPC29697
Remote Similarity	0.6716	NPC474774
Remote Similarity	0.6712	NPC107654
Remote Similarity	0.6667	NPC229252
Remote Similarity	0.6667	NPC146811
Remote Similarity	0.6667	NPC301482
Remote Similarity	0.6667	NPC475675
Remote Similarity	0.6667	NPC26223
Remote Similarity	0.6667	NPC475555
Remote Similarity	0.6667	NPC225974
Remote Similarity	0.6667	NPC276299
Remote Similarity	0.6667	NPC143857
Remote Similarity	0.6623	NPC200446
Remote Similarity	0.6622	NPC473948
Remote Similarity	0.6618	NPC470320
Remote Similarity	0.6615	NPC254095
Remote Similarity	0.6613	NPC217188
Remote Similarity	0.6613	NPC36061
Remote Similarity	0.6613	NPC139545
Remote Similarity	0.6613	NPC71761
Remote Similarity	0.6613	NPC39633
Remote Similarity	0.6613	NPC1813
Remote Similarity	0.6613	NPC309606
Remote Similarity	0.6613	NPC294548
Remote Similarity	0.6613	NPC139029
Remote Similarity	0.6579	NPC473471
Remote Similarity	0.6575	NPC325627
Remote Similarity	0.6575	NPC284006
Remote Similarity	0.6571	NPC49863
Remote Similarity	0.6567	NPC66460
Remote Similarity	0.6567	NPC55376
Remote Similarity	0.6567	NPC271282
Remote Similarity	0.6567	NPC325929
Remote Similarity	0.6562	NPC18951
Remote Similarity	0.6562	NPC472808
Remote Similarity	0.6562	NPC325977
Remote Similarity	0.6562	NPC324224
Remote Similarity	0.6557	NPC284212
Remote Similarity	0.6557	NPC28205
Remote Similarity	0.6545	NPC123357
Remote Similarity	0.6538	NPC236649
Remote Similarity	0.6538	NPC21693
Remote Similarity	0.6533	NPC203277
Remote Similarity	0.6533	NPC49392
Remote Similarity	0.6533	NPC190400
Remote Similarity	0.6528	NPC473361
Remote Similarity	0.6528	NPC329904
Remote Similarity	0.6528	NPC202011
Remote Similarity	0.6522	NPC282760
Remote Similarity	0.6522	NPC273600
Remote Similarity	0.6515	NPC302564
Remote Similarity	0.6515	NPC106851
Remote Similarity	0.6515	NPC274927
Remote Similarity	0.65	NPC135698
Remote Similarity	0.65	NPC473551
Remote Similarity	0.6494	NPC469747
Remote Similarity	0.6494	NPC209995
Remote Similarity	0.6494	NPC263574
Remote Similarity	0.6494	NPC99651
Remote Similarity	0.6486	NPC104644

Drug Structure

NPD6109 OpenBabel08211708292D 28 27 0 0 1 0 0 0 0 0999 V2000 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -1.7321 3.0000 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 -5.1962 2.0000 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 -6.9282 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 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -1.7321 2.0000 0.0000 C 0 0 3 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 2.0000 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 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 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	374.28
ALogP	1.2554
MLogP	3.77
XLogP	8.916
HDA	3
HBD	1
Rotatable Bonds	20
TPSA	46.53
RO5 Violation	2