NPASS drugs

Drug Information

Drug ID:	NPD2679
Drug Name:	Etidocaine
Molecular Formula:	C17H28N2O
Canonical SMILES:	CCCN(C(C(=Nc1c(C)cccc1C)O)CC)CC
Standard InCHI:	InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)
Standard InCHIKey:	VTUSIVBDOCDNHS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2679

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	110
0.1-0.2	1558
0.2-0.3	9230
0.3-0.4	12531
0.4-0.5	5087
0.5-0.6	1906
0.6-0.7	422
0.7-0.8	45
0.8-0.85	1
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	0.8039	NPC78154
Intermediate Similarity	0.7596	NPC470877
Intermediate Similarity	0.7524	NPC159178
Intermediate Similarity	0.7524	NPC209764
Intermediate Similarity	0.7524	NPC471307
Intermediate Similarity	0.7524	NPC141139
Intermediate Similarity	0.7524	NPC78041
Intermediate Similarity	0.7524	NPC74936
Intermediate Similarity	0.7524	NPC121872
Intermediate Similarity	0.748	NPC283130
Intermediate Similarity	0.748	NPC328683
Intermediate Similarity	0.7411	NPC178681
Intermediate Similarity	0.7353	NPC15839
Intermediate Similarity	0.7339	NPC25565
Intermediate Similarity	0.7315	NPC471309
Intermediate Similarity	0.7293	NPC243162
Intermediate Similarity	0.7273	NPC475439
Intermediate Similarity	0.7273	NPC473501
Intermediate Similarity	0.7248	NPC303045
Intermediate Similarity	0.7248	NPC161972
Intermediate Similarity	0.7244	NPC476950
Intermediate Similarity	0.7241	NPC164802
Intermediate Similarity	0.7238	NPC473031
Intermediate Similarity	0.7236	NPC316582
Intermediate Similarity	0.7213	NPC264580
Intermediate Similarity	0.717	NPC12429
Intermediate Similarity	0.7168	NPC291610
Intermediate Similarity	0.7167	NPC205652
Intermediate Similarity	0.7167	NPC470550
Intermediate Similarity	0.7157	NPC307456
Intermediate Similarity	0.7156	NPC476483
Intermediate Similarity	0.7131	NPC192209
Intermediate Similarity	0.713	NPC226438
Intermediate Similarity	0.7117	NPC311242
Intermediate Similarity	0.7109	NPC478079
Intermediate Similarity	0.7083	NPC296163
Intermediate Similarity	0.7083	NPC35850
Intermediate Similarity	0.7083	NPC187036
Intermediate Similarity	0.7083	NPC276949
Intermediate Similarity	0.7075	NPC471638
Intermediate Similarity	0.7073	NPC228515
Intermediate Similarity	0.7037	NPC316108
Intermediate Similarity	0.7025	NPC33742
Intermediate Similarity	0.7015	NPC122553
Intermediate Similarity	0.7009	NPC111233
Intermediate Similarity	0.7	NPC226662
Remote Similarity	0.6992	NPC313449
Remote Similarity	0.6972	NPC245259
Remote Similarity	0.696	NPC317564
Remote Similarity	0.6929	NPC254798
Remote Similarity	0.6917	NPC184437
Remote Similarity	0.6911	NPC470544
Remote Similarity	0.6911	NPC239357
Remote Similarity	0.6911	NPC147957
Remote Similarity	0.6897	NPC224610
Remote Similarity	0.6897	NPC113326
Remote Similarity	0.6897	NPC194390
Remote Similarity	0.6897	NPC88267
Remote Similarity	0.6894	NPC476689
Remote Similarity	0.6894	NPC476687
Remote Similarity	0.6894	NPC476685
Remote Similarity	0.687	NPC314431
Remote Similarity	0.6864	NPC37584
Remote Similarity	0.6855	NPC470545
Remote Similarity	0.6832	NPC271642
Remote Similarity	0.6829	NPC288232
Remote Similarity	0.681	NPC471317
Remote Similarity	0.681	NPC202613
Remote Similarity	0.681	NPC471310
Remote Similarity	0.68	NPC470546
Remote Similarity	0.6786	NPC58674
Remote Similarity	0.6781	NPC104345
Remote Similarity	0.678	NPC130898
Remote Similarity	0.678	NPC474973
Remote Similarity	0.678	NPC474804
Remote Similarity	0.6774	NPC313673
Remote Similarity	0.6738	NPC472100
Remote Similarity	0.6733	NPC98976
Remote Similarity	0.6727	NPC172128
Remote Similarity	0.6726	NPC471320
Remote Similarity	0.6726	NPC471319
Remote Similarity	0.6714	NPC472103
Remote Similarity	0.6713	NPC187951
Remote Similarity	0.6696	NPC469330
Remote Similarity	0.6695	NPC143516
Remote Similarity	0.6693	NPC200964
Remote Similarity	0.6693	NPC476990
Remote Similarity	0.6692	NPC325013
Remote Similarity	0.6667	NPC150863
Remote Similarity	0.6667	NPC231986
Remote Similarity	0.6667	NPC203076
Remote Similarity	0.6667	NPC116519
Remote Similarity	0.6667	NPC313352
Remote Similarity	0.6667	NPC470926
Remote Similarity	0.6644	NPC207726
Remote Similarity	0.6641	NPC71684
Remote Similarity	0.6641	NPC202521
Remote Similarity	0.664	NPC315276
Remote Similarity	0.664	NPC14672
Remote Similarity	0.664	NPC285926
Remote Similarity	0.6639	NPC327481
Remote Similarity	0.6638	NPC214200
Remote Similarity	0.6638	NPC228400
Remote Similarity	0.6619	NPC316202
Remote Similarity	0.6606	NPC262295
Remote Similarity	0.6604	NPC14326
Remote Similarity	0.6599	NPC477157
Remote Similarity	0.6599	NPC477156
Remote Similarity	0.6599	NPC84317
Remote Similarity	0.6589	NPC252878
Remote Similarity	0.6581	NPC239854
Remote Similarity	0.6577	NPC68650
Remote Similarity	0.6574	NPC3210
Remote Similarity	0.6565	NPC474926
Remote Similarity	0.6565	NPC101719
Remote Similarity	0.6552	NPC12730
Remote Similarity	0.6538	NPC46427
Remote Similarity	0.6538	NPC6975
Remote Similarity	0.6535	NPC220698
Remote Similarity	0.6531	NPC38736
Remote Similarity	0.6529	NPC302790
Remote Similarity	0.6525	NPC314287
Remote Similarity	0.6525	NPC474430
Remote Similarity	0.6522	NPC472258
Remote Similarity	0.651	NPC67056
Remote Similarity	0.651	NPC154478
Remote Similarity	0.6503	NPC478039
Remote Similarity	0.6493	NPC9856
Remote Similarity	0.6493	NPC280807
Remote Similarity	0.6493	NPC472245
Remote Similarity	0.6491	NPC108339
Remote Similarity	0.649	NPC194640
Remote Similarity	0.6489	NPC317758
Remote Similarity	0.6489	NPC222466
Remote Similarity	0.6489	NPC22746
Remote Similarity	0.6484	NPC177684
Remote Similarity	0.6484	NPC291962
Remote Similarity	0.6483	NPC37548
Remote Similarity	0.6471	NPC275467
Remote Similarity	0.6452	NPC474584
Remote Similarity	0.6449	NPC325599
Remote Similarity	0.6444	NPC316746
Remote Similarity	0.6441	NPC329375
Remote Similarity	0.6434	NPC161956
Remote Similarity	0.6434	NPC112373
Remote Similarity	0.6434	NPC258531
Remote Similarity	0.6429	NPC92689
Remote Similarity	0.6424	NPC476231
Remote Similarity	0.6424	NPC289776
Remote Similarity	0.6424	NPC191863
Remote Similarity	0.6424	NPC133470
Remote Similarity	0.6424	NPC16667
Remote Similarity	0.6423	NPC319579
Remote Similarity	0.6418	NPC471313
Remote Similarity	0.6418	NPC471311
Remote Similarity	0.6418	NPC101372
Remote Similarity	0.6417	NPC211551
Remote Similarity	0.6406	NPC81561
Remote Similarity	0.6403	NPC287358
Remote Similarity	0.64	NPC314141
Remote Similarity	0.6397	NPC325479
Remote Similarity	0.6397	NPC207428
Remote Similarity	0.6397	NPC53044
Remote Similarity	0.6396	NPC325441
Remote Similarity	0.6396	NPC30445
Remote Similarity	0.6393	NPC473676
Remote Similarity	0.6389	NPC104070
Remote Similarity	0.6389	NPC264589
Remote Similarity	0.6389	NPC314372
Remote Similarity	0.6389	NPC324445
Remote Similarity	0.6387	NPC164859
Remote Similarity	0.6385	NPC215519
Remote Similarity	0.6385	NPC475915
Remote Similarity	0.6383	NPC104483
Remote Similarity	0.6382	NPC189116
Remote Similarity	0.6381	NPC12857
Remote Similarity	0.6379	NPC33168
Remote Similarity	0.6377	NPC300299
Remote Similarity	0.6376	NPC285469
Remote Similarity	0.6364	NPC45033
Remote Similarity	0.6364	NPC471447
Remote Similarity	0.6358	NPC477158
Remote Similarity	0.6357	NPC83214
Remote Similarity	0.6357	NPC226143
Remote Similarity	0.6356	NPC469457
Remote Similarity	0.6351	NPC469760
Remote Similarity	0.6351	NPC25008
Remote Similarity	0.6351	NPC469786
Remote Similarity	0.6351	NPC73952
Remote Similarity	0.6351	NPC259644
Remote Similarity	0.6351	NPC469765
Remote Similarity	0.6351	NPC469763
Remote Similarity	0.6343	NPC319766
Remote Similarity	0.6341	NPC470127
Remote Similarity	0.634	NPC470508
Remote Similarity	0.6333	NPC153694
Remote Similarity	0.6333	NPC211525
Remote Similarity	0.6333	NPC129721
Remote Similarity	0.6328	NPC476566
Remote Similarity	0.6328	NPC148140

Drug Structure

NPD2679 OpenBabel08211702172D 21 21 0 0 1 0 0 0 0 0999 V2000 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 -0.8660 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 -4.3301 1.5000 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 -4.3301 -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 0.8660 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 -3.4641 1.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 3 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 -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 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 3 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008909
DrugBank	DB08987
ChEMBL	CHEMBL492
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04095
PubChem CID	37497
ChEBI	4904
CAS Number	36637-18-0

Drug Properties

Molecular Weight	276.22
ALogP	0.9494
MLogP	3
XLogP	4.677
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	35.83
RO5 Violation	0