NPASS drugs

Drug Information

Drug ID:	NPD1417
Drug Name:	Lidocaine Hydrochloride Hydrate
Molecular Formula:	C14H22N2O.ClH.H2O
Canonical SMILES:	CCN(CC(=Nc1c(C)cccc1C)O)CC.O.Cl
Standard InCHI:	InChI=1S/C14H22N2O.ClH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2
Standard InCHIKey:	YECIFGHRMFEPJK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1417

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	109
0.1-0.2	1933
0.2-0.3	10065
0.3-0.4	12107
0.4-0.5	4767
0.5-0.6	1574
0.6-0.7	302
0.7-0.8	32
0.8-0.85	0
0.85-0.9	1
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	0.8542	NPC78154
Intermediate Similarity	0.7604	NPC307456
Intermediate Similarity	0.75	NPC473031
Intermediate Similarity	0.7449	NPC15839
Intermediate Similarity	0.7426	NPC111233
Intermediate Similarity	0.7417	NPC328683
Intermediate Similarity	0.7417	NPC283130
Intermediate Similarity	0.7353	NPC470877
Intermediate Similarity	0.7339	NPC178681
Intermediate Similarity	0.7321	NPC164802
Intermediate Similarity	0.7311	NPC316582
Intermediate Similarity	0.7282	NPC141139
Intermediate Similarity	0.7282	NPC159178
Intermediate Similarity	0.7282	NPC121872
Intermediate Similarity	0.7282	NPC471307
Intermediate Similarity	0.7282	NPC78041
Intermediate Similarity	0.7282	NPC74936
Intermediate Similarity	0.7282	NPC209764
Intermediate Similarity	0.7167	NPC317564
Intermediate Similarity	0.7094	NPC205652
Intermediate Similarity	0.7094	NPC470550
Intermediate Similarity	0.7091	NPC291610
Intermediate Similarity	0.7083	NPC271642
Intermediate Similarity	0.7075	NPC476483
Intermediate Similarity	0.7075	NPC471309
Intermediate Similarity	0.7059	NPC192209
Intermediate Similarity	0.704	NPC476950
Intermediate Similarity	0.7009	NPC187036
Intermediate Similarity	0.7009	NPC303045
Intermediate Similarity	0.7009	NPC296163
Intermediate Similarity	0.7009	NPC161972
Intermediate Similarity	0.7	NPC264580
Intermediate Similarity	0.7	NPC228515
Remote Similarity	0.699	NPC262295
Remote Similarity	0.699	NPC471638
Remote Similarity	0.6979	NPC98976
Remote Similarity	0.6944	NPC25565
Remote Similarity	0.6923	NPC12429
Remote Similarity	0.6917	NPC313449
Remote Similarity	0.6916	NPC469330
Remote Similarity	0.6905	NPC478079
Remote Similarity	0.6893	NPC203076
Remote Similarity	0.6887	NPC245259
Remote Similarity	0.6887	NPC226438
Remote Similarity	0.6881	NPC475439
Remote Similarity	0.6881	NPC473501
Remote Similarity	0.6842	NPC243162
Remote Similarity	0.6833	NPC313673
Remote Similarity	0.6832	NPC14326
Remote Similarity	0.6797	NPC226662
Remote Similarity	0.6796	NPC3210
Remote Similarity	0.6792	NPC316108
Remote Similarity	0.6792	NPC92689
Remote Similarity	0.6789	NPC471320
Remote Similarity	0.6789	NPC471319
Remote Similarity	0.6783	NPC37584
Remote Similarity	0.6762	NPC30445
Remote Similarity	0.675	NPC288232
Remote Similarity	0.6727	NPC472258
Remote Similarity	0.6727	NPC311242
Remote Similarity	0.6719	NPC150863
Remote Similarity	0.6718	NPC313352
Remote Similarity	0.6701	NPC299134
Remote Similarity	0.6697	NPC108339
Remote Similarity	0.6694	NPC147957
Remote Similarity	0.6692	NPC476689
Remote Similarity	0.6692	NPC476687
Remote Similarity	0.6692	NPC122553
Remote Similarity	0.6692	NPC476685
Remote Similarity	0.6637	NPC329375
Remote Similarity	0.6636	NPC191444
Remote Similarity	0.6602	NPC104070
Remote Similarity	0.66	NPC12857
Remote Similarity	0.6591	NPC184437
Remote Similarity	0.6583	NPC35850
Remote Similarity	0.6583	NPC276949
Remote Similarity	0.6581	NPC302790
Remote Similarity	0.6579	NPC471310
Remote Similarity	0.6579	NPC202613
Remote Similarity	0.6579	NPC471317
Remote Similarity	0.6579	NPC474430
Remote Similarity	0.6574	NPC470926
Remote Similarity	0.6569	NPC231986
Remote Similarity	0.6545	NPC58674
Remote Similarity	0.6542	NPC176858
Remote Similarity	0.6542	NPC173991
Remote Similarity	0.6538	NPC314431
Remote Similarity	0.6538	NPC472245
Remote Similarity	0.6538	NPC280807
Remote Similarity	0.6532	NPC177684
Remote Similarity	0.6532	NPC291962
Remote Similarity	0.6529	NPC33742
Remote Similarity	0.6522	NPC275467
Remote Similarity	0.6522	NPC224610
Remote Similarity	0.6522	NPC194390
Remote Similarity	0.6522	NPC113326
Remote Similarity	0.6522	NPC88267
Remote Similarity	0.6514	NPC108800
Remote Similarity	0.65	NPC325662
Remote Similarity	0.65	NPC254798
Remote Similarity	0.65	NPC98269
Remote Similarity	0.6491	NPC239854
Remote Similarity	0.6484	NPC474926
Remote Similarity	0.6484	NPC325013
Remote Similarity	0.6481	NPC172128
Remote Similarity	0.648	NPC258531
Remote Similarity	0.648	NPC161956
Remote Similarity	0.648	NPC112373
Remote Similarity	0.6466	NPC143516
Remote Similarity	0.646	NPC12730
Remote Similarity	0.6452	NPC81561
Remote Similarity	0.6452	NPC220698
Remote Similarity	0.6449	NPC262393
Remote Similarity	0.6446	NPC314141
Remote Similarity	0.6442	NPC119677
Remote Similarity	0.6439	NPC207428
Remote Similarity	0.6429	NPC244738
Remote Similarity	0.6429	NPC215519
Remote Similarity	0.6423	NPC239357
Remote Similarity	0.6423	NPC470544
Remote Similarity	0.6412	NPC9856
Remote Similarity	0.641	NPC474973
Remote Similarity	0.641	NPC474804
Remote Similarity	0.641	NPC471447
Remote Similarity	0.641	NPC327481
Remote Similarity	0.641	NPC45033
Remote Similarity	0.641	NPC130898
Remote Similarity	0.6408	NPC187951
Remote Similarity	0.6406	NPC317758
Remote Similarity	0.6404	NPC228400
Remote Similarity	0.6404	NPC214200
Remote Similarity	0.64	NPC226143
Remote Similarity	0.6397	NPC83214
Remote Similarity	0.6392	NPC219246
Remote Similarity	0.6381	NPC169016
Remote Similarity	0.6371	NPC148140
Remote Similarity	0.6371	NPC470545
Remote Similarity	0.637	NPC325599
Remote Similarity	0.637	NPC104345
Remote Similarity	0.6364	NPC66775
Remote Similarity	0.6364	NPC473661
Remote Similarity	0.6357	NPC116519
Remote Similarity	0.6356	NPC172170
Remote Similarity	0.6355	NPC17497
Remote Similarity	0.6355	NPC305602
Remote Similarity	0.632	NPC470546
Remote Similarity	0.6316	NPC53044
Remote Similarity	0.6312	NPC314372
Remote Similarity	0.6312	NPC324445
Remote Similarity	0.6312	NPC472100
Remote Similarity	0.6311	NPC57051
Remote Similarity	0.6308	NPC322433
Remote Similarity	0.6304	NPC316202
Remote Similarity	0.6304	NPC104483
Remote Similarity	0.6299	NPC475915
Remote Similarity	0.6299	NPC257490
Remote Similarity	0.6296	NPC297532
Remote Similarity	0.6296	NPC300299
Remote Similarity	0.6296	NPC325441
Remote Similarity	0.6293	NPC164859
Remote Similarity	0.629	NPC285926
Remote Similarity	0.629	NPC315276
Remote Similarity	0.629	NPC14672
Remote Similarity	0.6286	NPC474088
Remote Similarity	0.6286	NPC472103
Remote Similarity	0.6286	NPC190296
Remote Similarity	0.6261	NPC469457
Remote Similarity	0.6241	NPC316746
Remote Similarity	0.624	NPC476566
Remote Similarity	0.6238	NPC139658
Remote Similarity	0.6233	NPC38736
Remote Similarity	0.6233	NPC207726
Remote Similarity	0.6231	NPC472244
Remote Similarity	0.6231	NPC122718
Remote Similarity	0.6231	NPC470343
Remote Similarity	0.6228	NPC322598
Remote Similarity	0.622	NPC200964
Remote Similarity	0.622	NPC476990
Remote Similarity	0.6214	NPC314287
Remote Similarity	0.6214	NPC478040
Remote Similarity	0.6212	NPC197680
Remote Similarity	0.6212	NPC259098
Remote Similarity	0.6212	NPC101372
Remote Similarity	0.6204	NPC287358
Remote Similarity	0.62	NPC112609
Remote Similarity	0.62	NPC122327
Remote Similarity	0.62	NPC113000
Remote Similarity	0.6197	NPC478039
Remote Similarity	0.6194	NPC40364
Remote Similarity	0.619	NPC477156
Remote Similarity	0.619	NPC84317
Remote Similarity	0.619	NPC477157
Remote Similarity	0.6186	NPC474695
Remote Similarity	0.6186	NPC476198
Remote Similarity	0.6183	NPC252794
Remote Similarity	0.6182	NPC258627
Remote Similarity	0.6182	NPC476160
Remote Similarity	0.6181	NPC124005
Remote Similarity	0.6181	NPC37548
Remote Similarity	0.6176	NPC290638

Drug Structure

NPD1417 OpenBabel08211700192D 22 20 0 0 0 0 0 0 0 0999 V2000 0.5556 -3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 -4.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -4.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 -1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -2.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -2.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 -1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -2.7778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -3.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -1.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 -3.3094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5135 -0.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5135 -0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5135 -0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 2 3 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 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	234.17
ALogP	1.7192
MLogP	2.67
XLogP	3.435
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	35.83
RO5 Violation	0