NPASS drugs

Drug Information

Drug ID:	NPD2256
Drug Name:
Molecular Formula:	C16H27NO4
Canonical SMILES:	CCCCCCCCCC(=O)CC(=NC1CCOC1=O)O
Standard InCHI:	InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)
Standard InCHIKey:	PHSRRHGYXQCRPU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2256

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	54
0.1-0.2	2218
0.2-0.3	15921
0.3-0.4	8459
0.4-0.5	3713
0.5-0.6	447
0.6-0.7	61
0.7-0.8	11
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	4

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	1.0	NPC320865
High Similarity	1.0	NPC477643
High Similarity	1.0	NPC477641
High Similarity	0.9697	NPC477642
High Similarity	0.8788	NPC145658
Intermediate Similarity	0.8485	NPC477644
Intermediate Similarity	0.7917	NPC473985
Intermediate Similarity	0.7917	NPC474299
Intermediate Similarity	0.7917	NPC28348
Intermediate Similarity	0.7917	NPC474298
Intermediate Similarity	0.7917	NPC475808
Intermediate Similarity	0.7391	NPC473599
Intermediate Similarity	0.7051	NPC43219
Intermediate Similarity	0.7037	NPC473984
Intermediate Similarity	0.7024	NPC155670
Intermediate Similarity	0.7024	NPC145748
Intermediate Similarity	0.7024	NPC95478
Remote Similarity	0.6977	NPC477728
Remote Similarity	0.6962	NPC86064
Remote Similarity	0.6941	NPC227051
Remote Similarity	0.6933	NPC470109
Remote Similarity	0.6914	NPC316242
Remote Similarity	0.6883	NPC478256
Remote Similarity	0.6842	NPC470110
Remote Similarity	0.6829	NPC315131
Remote Similarity	0.6829	NPC315535
Remote Similarity	0.6829	NPC478017
Remote Similarity	0.68	NPC470108
Remote Similarity	0.6716	NPC319110
Remote Similarity	0.6716	NPC329181
Remote Similarity	0.6706	NPC477730
Remote Similarity	0.6706	NPC47135
Remote Similarity	0.6706	NPC474312
Remote Similarity	0.6585	NPC472594
Remote Similarity	0.6579	NPC325117
Remote Similarity	0.6579	NPC326651
Remote Similarity	0.6579	NPC322319
Remote Similarity	0.6556	NPC477729
Remote Similarity	0.6543	NPC472595
Remote Similarity	0.65	NPC474403
Remote Similarity	0.6456	NPC476291
Remote Similarity	0.6456	NPC476285
Remote Similarity	0.6444	NPC322966
Remote Similarity	0.6444	NPC292345
Remote Similarity	0.6438	NPC254541
Remote Similarity	0.6374	NPC39290
Remote Similarity	0.6374	NPC159369
Remote Similarity	0.6329	NPC474812
Remote Similarity	0.6316	NPC57420
Remote Similarity	0.6301	NPC189301
Remote Similarity	0.6301	NPC176164
Remote Similarity	0.6296	NPC141325
Remote Similarity	0.622	NPC476248
Remote Similarity	0.622	NPC138435
Remote Similarity	0.6216	NPC320598
Remote Similarity	0.6184	NPC327252
Remote Similarity	0.6136	NPC469838
Remote Similarity	0.6136	NPC469833
Remote Similarity	0.6133	NPC17935
Remote Similarity	0.6125	NPC314273
Remote Similarity	0.6125	NPC193280
Remote Similarity	0.6119	NPC145045
Remote Similarity	0.6119	NPC105329
Remote Similarity	0.6119	NPC63182
Remote Similarity	0.6119	NPC52700
Remote Similarity	0.6071	NPC476324
Remote Similarity	0.6071	NPC476130
Remote Similarity	0.6064	NPC208537
Remote Similarity	0.6064	NPC270005
Remote Similarity	0.6047	NPC474833
Remote Similarity	0.6029	NPC289484
Remote Similarity	0.6029	NPC319709
Remote Similarity	0.6026	NPC314103
Remote Similarity	0.6024	NPC208657
Remote Similarity	0.602	NPC220234
Remote Similarity	0.6	NPC469925
Remote Similarity	0.6	NPC90904
Remote Similarity	0.6	NPC226513
Remote Similarity	0.5976	NPC114640
Remote Similarity	0.5976	NPC33267
Remote Similarity	0.5976	NPC324165
Remote Similarity	0.5976	NPC169976
Remote Similarity	0.5976	NPC126366
Remote Similarity	0.5976	NPC170963
Remote Similarity	0.5974	NPC145627
Remote Similarity	0.5972	NPC270041
Remote Similarity	0.597	NPC273545
Remote Similarity	0.5942	NPC227850
Remote Similarity	0.5942	NPC106872
Remote Similarity	0.5942	NPC131770
Remote Similarity	0.5942	NPC200618
Remote Similarity	0.5915	NPC322946
Remote Similarity	0.5914	NPC193386
Remote Similarity	0.5909	NPC314466
Remote Similarity	0.59	NPC188453
Remote Similarity	0.59	NPC42320
Remote Similarity	0.589	NPC471917
Remote Similarity	0.589	NPC23155
Remote Similarity	0.589	NPC469937
Remote Similarity	0.589	NPC320588
Remote Similarity	0.589	NPC322573
Remote Similarity	0.589	NPC53463
Remote Similarity	0.5882	NPC30195
Remote Similarity	0.5882	NPC12438
Remote Similarity	0.5859	NPC474952
Remote Similarity	0.5851	NPC475801
Remote Similarity	0.5851	NPC474593
Remote Similarity	0.5833	NPC263065
Remote Similarity	0.5833	NPC189178
Remote Similarity	0.5824	NPC277918
Remote Similarity	0.5821	NPC76051
Remote Similarity	0.5821	NPC74845
Remote Similarity	0.5816	NPC134504
Remote Similarity	0.5816	NPC47076
Remote Similarity	0.5797	NPC328497
Remote Similarity	0.5797	NPC324004
Remote Similarity	0.5789	NPC316826
Remote Similarity	0.5789	NPC474576
Remote Similarity	0.5789	NPC317143
Remote Similarity	0.5789	NPC321468
Remote Similarity	0.5789	NPC327748
Remote Similarity	0.5789	NPC321536
Remote Similarity	0.5769	NPC470665
Remote Similarity	0.5758	NPC53541
Remote Similarity	0.5735	NPC47363
Remote Similarity	0.5735	NPC287231
Remote Similarity	0.5733	NPC318260
Remote Similarity	0.5733	NPC317147
Remote Similarity	0.5732	NPC224700
Remote Similarity	0.5732	NPC320663
Remote Similarity	0.573	NPC475542
Remote Similarity	0.5729	NPC62263
Remote Similarity	0.5729	NPC471098
Remote Similarity	0.5729	NPC173763
Remote Similarity	0.5729	NPC315237
Remote Similarity	0.5728	NPC14537
Remote Similarity	0.5728	NPC323720
Remote Similarity	0.5714	NPC329564
Remote Similarity	0.5714	NPC15413
Remote Similarity	0.5714	NPC315897
Remote Similarity	0.5714	NPC327170
Remote Similarity	0.5714	NPC67009
Remote Similarity	0.5714	NPC143722
Remote Similarity	0.5714	NPC54460
Remote Similarity	0.5696	NPC316674
Remote Similarity	0.5694	NPC19576
Remote Similarity	0.5694	NPC29950
Remote Similarity	0.5686	NPC301148
Remote Similarity	0.5686	NPC124554
Remote Similarity	0.5686	NPC5864
Remote Similarity	0.5679	NPC118524
Remote Similarity	0.5676	NPC327831
Remote Similarity	0.5673	NPC473252
Remote Similarity	0.5672	NPC203531
Remote Similarity	0.5672	NPC176500
Remote Similarity	0.5672	NPC236579
Remote Similarity	0.5657	NPC123141
Remote Similarity	0.5634	NPC304162
Remote Similarity	0.5634	NPC26253
Remote Similarity	0.5631	NPC198344
Remote Similarity	0.5625	NPC476019
Remote Similarity	0.5625	NPC472609
Remote Similarity	0.5618	NPC216090
Remote Similarity	0.5616	NPC329495
Remote Similarity	0.561	NPC195165
Remote Similarity	0.5606	NPC165533
Remote Similarity	0.5606	NPC250028
Remote Similarity	0.5606	NPC256163
Remote Similarity	0.5606	NPC40597
Remote Similarity	0.5606	NPC149299
Remote Similarity	0.5604	NPC477487
Remote Similarity	0.56	NPC325985
Remote Similarity	0.56	NPC38463

Drug Structure

NPD2256 OpenBabel08211701392D 22 22 0 0 1 0 0 0 0 0999 V2000 11.2096 4.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8029 5.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8083 5.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 4.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2260 4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 3.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 2.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8913 1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 1.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 -0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 3 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001089
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	127864
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.19
ALogP	-2.7651
MLogP	2.67
XLogP	3.546
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	75.96
RO5 Violation	1