NPASS drugs

Drug Information

Drug ID:	NPD1175
Drug Name:
Molecular Formula:	C13H9NOSe
Canonical SMILES:	O=c1c2ccccc2[se]n1c1ccccc1
Standard InCHI:	InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
Standard InCHIKey:	DYEFUKCXAQOFHX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1175

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	196
0.1-0.2	2289
0.2-0.3	9075
0.3-0.4	11219
0.4-0.5	6322
0.5-0.6	1505
0.6-0.7	242
0.7-0.8	38
0.8-0.85	4
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	0.8182	NPC254698
Intermediate Similarity	0.8017	NPC257490
Intermediate Similarity	0.8	NPC209389
Intermediate Similarity	0.8	NPC226143
Intermediate Similarity	0.7951	NPC268534
Intermediate Similarity	0.7949	NPC57051
Intermediate Similarity	0.7851	NPC177684
Intermediate Similarity	0.7851	NPC291962
Intermediate Similarity	0.7823	NPC192533
Intermediate Similarity	0.7803	NPC207554
Intermediate Similarity	0.7787	NPC279385
Intermediate Similarity	0.7787	NPC161956
Intermediate Similarity	0.7787	NPC112373
Intermediate Similarity	0.7787	NPC179605
Intermediate Similarity	0.7787	NPC258531
Intermediate Similarity	0.7748	NPC75496
Intermediate Similarity	0.7724	NPC103292
Intermediate Similarity	0.7692	NPC316104
Intermediate Similarity	0.7692	NPC162417
Intermediate Similarity	0.7661	NPC39818
Intermediate Similarity	0.7538	NPC207428
Intermediate Similarity	0.7519	NPC187231
Intermediate Similarity	0.75	NPC300299
Intermediate Similarity	0.7481	NPC471164
Intermediate Similarity	0.7463	NPC83214
Intermediate Similarity	0.7436	NPC172170
Intermediate Similarity	0.7353	NPC471574
Intermediate Similarity	0.7328	NPC38262
Intermediate Similarity	0.7288	NPC55529
Intermediate Similarity	0.7287	NPC322433
Intermediate Similarity	0.7226	NPC2823
Intermediate Similarity	0.7209	NPC470343
Intermediate Similarity	0.7209	NPC472244
Intermediate Similarity	0.7194	NPC136002
Intermediate Similarity	0.7153	NPC295021
Intermediate Similarity	0.7153	NPC315051
Intermediate Similarity	0.7132	NPC122553
Intermediate Similarity	0.7121	NPC194562
Intermediate Similarity	0.708	NPC469560
Intermediate Similarity	0.7069	NPC326792
Intermediate Similarity	0.7045	NPC150863
Intermediate Similarity	0.7029	NPC242933
Remote Similarity	0.6993	NPC237649
Remote Similarity	0.6993	NPC300596
Remote Similarity	0.6992	NPC314431
Remote Similarity	0.6992	NPC280807
Remote Similarity	0.6992	NPC472245
Remote Similarity	0.6966	NPC117032
Remote Similarity	0.694	NPC314098
Remote Similarity	0.6934	NPC471123
Remote Similarity	0.6864	NPC291610
Remote Similarity	0.6853	NPC324445
Remote Similarity	0.6831	NPC470822
Remote Similarity	0.6788	NPC253476
Remote Similarity	0.6783	NPC256452
Remote Similarity	0.6779	NPC477887
Remote Similarity	0.6774	NPC181390
Remote Similarity	0.6765	NPC40364
Remote Similarity	0.6739	NPC173295
Remote Similarity	0.6738	NPC470301
Remote Similarity	0.6727	NPC229477
Remote Similarity	0.6721	NPC20322
Remote Similarity	0.6667	NPC76982
Remote Similarity	0.6667	NPC130251
Remote Similarity	0.6645	NPC471943
Remote Similarity	0.6642	NPC250476
Remote Similarity	0.662	NPC43477
Remote Similarity	0.662	NPC301760
Remote Similarity	0.6603	NPC355
Remote Similarity	0.6599	NPC473329
Remote Similarity	0.6599	NPC144691
Remote Similarity	0.6585	NPC79618
Remote Similarity	0.6585	NPC434
Remote Similarity	0.6579	NPC78154
Remote Similarity	0.6574	NPC71664
Remote Similarity	0.6573	NPC238499
Remote Similarity	0.6569	NPC231382
Remote Similarity	0.6567	NPC205946
Remote Similarity	0.6567	NPC79698
Remote Similarity	0.6561	NPC177261
Remote Similarity	0.6557	NPC167336
Remote Similarity	0.6549	NPC472243
Remote Similarity	0.6538	NPC229353
Remote Similarity	0.6536	NPC88970
Remote Similarity	0.6532	NPC302790
Remote Similarity	0.6528	NPC277157
Remote Similarity	0.6528	NPC308197
Remote Similarity	0.6522	NPC473962
Remote Similarity	0.6519	NPC475594
Remote Similarity	0.6519	NPC470548
Remote Similarity	0.6516	NPC114637
Remote Similarity	0.6514	NPC12936
Remote Similarity	0.6514	NPC273033
Remote Similarity	0.6504	NPC473498
Remote Similarity	0.6493	NPC226794
Remote Similarity	0.6491	NPC176858
Remote Similarity	0.6483	NPC130797
Remote Similarity	0.6478	NPC475607
Remote Similarity	0.6475	NPC130655
Remote Similarity	0.646	NPC17497
Remote Similarity	0.646	NPC305602
Remote Similarity	0.6458	NPC472241
Remote Similarity	0.6452	NPC471130
Remote Similarity	0.6449	NPC316746
Remote Similarity	0.6443	NPC314223
Remote Similarity	0.6443	NPC66936
Remote Similarity	0.6439	NPC130931
Remote Similarity	0.6439	NPC150323
Remote Similarity	0.6438	NPC474081
Remote Similarity	0.6435	NPC191444
Remote Similarity	0.6434	NPC204156
Remote Similarity	0.6415	NPC469529
Remote Similarity	0.6414	NPC478040
Remote Similarity	0.6412	NPC228515
Remote Similarity	0.641	NPC246757
Remote Similarity	0.641	NPC291070
Remote Similarity	0.641	NPC182131
Remote Similarity	0.6406	NPC296163
Remote Similarity	0.6398	NPC474041
Remote Similarity	0.6398	NPC475761
Remote Similarity	0.6398	NPC475094
Remote Similarity	0.6396	NPC273758
Remote Similarity	0.6395	NPC146370
Remote Similarity	0.6389	NPC22082
Remote Similarity	0.6389	NPC186284
Remote Similarity	0.637	NPC314186
Remote Similarity	0.6369	NPC63047
Remote Similarity	0.6369	NPC475248
Remote Similarity	0.6364	NPC315368
Remote Similarity	0.6364	NPC65408
Remote Similarity	0.6351	NPC478186
Remote Similarity	0.635	NPC72473
Remote Similarity	0.635	NPC476950
Remote Similarity	0.635	NPC307437
Remote Similarity	0.635	NPC58827
Remote Similarity	0.6346	NPC115232
Remote Similarity	0.6331	NPC126458
Remote Similarity	0.6327	NPC472242
Remote Similarity	0.6325	NPC108800
Remote Similarity	0.6324	NPC474926
Remote Similarity	0.6323	NPC242116
Remote Similarity	0.6316	NPC316582
Remote Similarity	0.6309	NPC242000
Remote Similarity	0.6308	NPC288232
Remote Similarity	0.6304	NPC122235
Remote Similarity	0.6301	NPC469537
Remote Similarity	0.6299	NPC276085
Remote Similarity	0.6296	NPC245966
Remote Similarity	0.6294	NPC287358
Remote Similarity	0.629	NPC473418
Remote Similarity	0.6286	NPC53044
Remote Similarity	0.6284	NPC478039
Remote Similarity	0.628	NPC470205
Remote Similarity	0.6279	NPC187036
Remote Similarity	0.6275	NPC29285
Remote Similarity	0.6273	NPC151635
Remote Similarity	0.6271	NPC474974
Remote Similarity	0.6271	NPC71140
Remote Similarity	0.627	NPC164802
Remote Similarity	0.6269	NPC475915
Remote Similarity	0.6259	NPC477432
Remote Similarity	0.6258	NPC88110
Remote Similarity	0.6258	NPC93653
Remote Similarity	0.625	NPC472258
Remote Similarity	0.625	NPC73280
Remote Similarity	0.625	NPC252572
Remote Similarity	0.6242	NPC21429
Remote Similarity	0.6239	NPC2785
Remote Similarity	0.6239	NPC36342
Remote Similarity	0.6239	NPC285470
Remote Similarity	0.6234	NPC222029
Remote Similarity	0.6234	NPC113946
Remote Similarity	0.6234	NPC104345
Remote Similarity	0.6225	NPC154602
Remote Similarity	0.6225	NPC243756
Remote Similarity	0.6224	NPC325599
Remote Similarity	0.6224	NPC267508
Remote Similarity	0.6218	NPC199737
Remote Similarity	0.6218	NPC214106
Remote Similarity	0.6212	NPC192209
Remote Similarity	0.6212	NPC31651
Remote Similarity	0.6207	NPC113307
Remote Similarity	0.6205	NPC133003
Remote Similarity	0.6203	NPC214960
Remote Similarity	0.6203	NPC471652
Remote Similarity	0.6203	NPC279527
Remote Similarity	0.6194	NPC80681
Remote Similarity	0.6184	NPC285381
Remote Similarity	0.6184	NPC122106
Remote Similarity	0.6182	NPC151405
Remote Similarity	0.6182	NPC139901
Remote Similarity	0.6182	NPC300205
Remote Similarity	0.6178	NPC204867
Remote Similarity	0.6178	NPC265100
Remote Similarity	0.6174	NPC69057
Remote Similarity	0.6169	NPC84317
Remote Similarity	0.6168	NPC150308
Remote Similarity	0.6168	NPC135601
Remote Similarity	0.6168	NPC17273
Remote Similarity	0.6168	NPC141612

Drug Structure

External Identifiers

TTD	DAP001372
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3194
ChEBI
CAS Number

Drug Properties

Molecular Weight	274.98
ALogP	-0.6348
MLogP	2.56
XLogP	4.335
HDA	2
HBD	0
Rotatable Bonds	1
TPSA	20.31
RO5 Violation	0