NPASS drugs

Drug Information

Drug ID:	NPD1668
Drug Name:
Molecular Formula:	C15H17NO
Canonical SMILES:	Cc1ccc2c(c1)CCC1=C(C(=O)CCN21)C
Standard InCHI:	InChI=1S/C15H17NO/c1-10-3-5-14-12(9-10)4-6-13-11(2)15(17)7-8-16(13)14/h3,5,9H,4,6-8H2,1-2H3
Standard InCHIKey:	SNEPAAKJPPNOQM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1668

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	161
0.1-0.2	1844
0.2-0.3	8948
0.3-0.4	12560
0.4-0.5	5370
0.5-0.6	1669
0.6-0.7	297
0.7-0.8	35
0.8-0.85	6
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	0.8417	NPC291962
Intermediate Similarity	0.8417	NPC177684
Intermediate Similarity	0.8347	NPC258531
Intermediate Similarity	0.8347	NPC161956
Intermediate Similarity	0.8347	NPC112373
Intermediate Similarity	0.8279	NPC257490
Intermediate Similarity	0.7903	NPC279385
Intermediate Similarity	0.7903	NPC179605
Intermediate Similarity	0.784	NPC103292
Intermediate Similarity	0.7823	NPC226143
Intermediate Similarity	0.7778	NPC39818
Intermediate Similarity	0.7778	NPC268534
Intermediate Similarity	0.7647	NPC130251
Intermediate Similarity	0.7586	NPC291610
Intermediate Similarity	0.7519	NPC53044
Intermediate Similarity	0.7445	NPC83214
Intermediate Similarity	0.7339	NPC57051
Intermediate Similarity	0.7338	NPC301760
Intermediate Similarity	0.7328	NPC472244
Intermediate Similarity	0.7328	NPC470343
Intermediate Similarity	0.7234	NPC469537
Intermediate Similarity	0.7226	NPC300299
Intermediate Similarity	0.7214	NPC471574
Intermediate Similarity	0.7209	NPC316582
Intermediate Similarity	0.72	NPC187036
Intermediate Similarity	0.7194	NPC469560
Intermediate Similarity	0.7188	NPC228515
Intermediate Similarity	0.7185	NPC231382
Intermediate Similarity	0.7164	NPC150863
Intermediate Similarity	0.7143	NPC250476
Intermediate Similarity	0.7131	NPC172170
Intermediate Similarity	0.7123	NPC243756
Intermediate Similarity	0.7123	NPC154602
Intermediate Similarity	0.7111	NPC314431
Intermediate Similarity	0.7111	NPC472245
Intermediate Similarity	0.7111	NPC280807
Intermediate Similarity	0.7109	NPC192209
Intermediate Similarity	0.7109	NPC313449
Intermediate Similarity	0.7092	NPC471164
Intermediate Similarity	0.7063	NPC136002
Intermediate Similarity	0.705	NPC471123
Remote Similarity	0.6991	NPC111233
Remote Similarity	0.6985	NPC194562
Remote Similarity	0.6975	NPC75496
Remote Similarity	0.6974	NPC293458
Remote Similarity	0.6972	NPC2823
Remote Similarity	0.6972	NPC22082
Remote Similarity	0.6972	NPC186284
Remote Similarity	0.6953	NPC288232
Remote Similarity	0.6935	NPC302790
Remote Similarity	0.6929	NPC296163
Remote Similarity	0.6917	NPC254698
Remote Similarity	0.6912	NPC209389
Remote Similarity	0.6906	NPC162417
Remote Similarity	0.6906	NPC316104
Remote Similarity	0.6901	NPC207554
Remote Similarity	0.6901	NPC315051
Remote Similarity	0.6894	NPC475915
Remote Similarity	0.6875	NPC308197
Remote Similarity	0.6871	NPC242000
Remote Similarity	0.6866	NPC192533
Remote Similarity	0.6863	NPC469741
Remote Similarity	0.6846	NPC285381
Remote Similarity	0.6846	NPC117032
Remote Similarity	0.6846	NPC122106
Remote Similarity	0.6829	NPC167336
Remote Similarity	0.6824	NPC144691
Remote Similarity	0.6815	NPC318183
Remote Similarity	0.68	NPC281094
Remote Similarity	0.6777	NPC326792
Remote Similarity	0.6776	NPC123241
Remote Similarity	0.6776	NPC61013
Remote Similarity	0.6767	NPC215519
Remote Similarity	0.6765	NPC252794
Remote Similarity	0.6763	NPC207428
Remote Similarity	0.6724	NPC78154
Remote Similarity	0.6721	NPC239854
Remote Similarity	0.672	NPC20322
Remote Similarity	0.6711	NPC473329
Remote Similarity	0.6711	NPC469536
Remote Similarity	0.6691	NPC122718
Remote Similarity	0.6691	NPC316746
Remote Similarity	0.6688	NPC475248
Remote Similarity	0.6688	NPC167724
Remote Similarity	0.6688	NPC224970
Remote Similarity	0.6688	NPC63047
Remote Similarity	0.6688	NPC248117
Remote Similarity	0.6688	NPC223595
Remote Similarity	0.6667	NPC470926
Remote Similarity	0.6667	NPC164802
Remote Similarity	0.6667	NPC264580
Remote Similarity	0.6667	NPC472243
Remote Similarity	0.6644	NPC478040
Remote Similarity	0.6641	NPC313673
Remote Similarity	0.6623	NPC193410
Remote Similarity	0.6623	NPC36495
Remote Similarity	0.6619	NPC187231
Remote Similarity	0.6609	NPC17497
Remote Similarity	0.6609	NPC305602
Remote Similarity	0.6594	NPC478079
Remote Similarity	0.6594	NPC476950
Remote Similarity	0.6587	NPC434
Remote Similarity	0.6587	NPC79618
Remote Similarity	0.6585	NPC470317
Remote Similarity	0.6575	NPC238499
Remote Similarity	0.6558	NPC113946
Remote Similarity	0.6556	NPC66936
Remote Similarity	0.6552	NPC30445
Remote Similarity	0.6549	NPC104070
Remote Similarity	0.6541	NPC472118
Remote Similarity	0.6541	NPC81561
Remote Similarity	0.6538	NPC472117
Remote Similarity	0.6519	NPC279527
Remote Similarity	0.6519	NPC214960
Remote Similarity	0.651	NPC478039
Remote Similarity	0.651	NPC264589
Remote Similarity	0.6507	NPC470301
Remote Similarity	0.65	NPC9856
Remote Similarity	0.65	NPC292265
Remote Similarity	0.6497	NPC204867
Remote Similarity	0.6496	NPC176858
Remote Similarity	0.6486	NPC314186
Remote Similarity	0.6486	NPC470822
Remote Similarity	0.6483	NPC314102
Remote Similarity	0.6483	NPC251722
Remote Similarity	0.6474	NPC93653
Remote Similarity	0.6474	NPC27904
Remote Similarity	0.6474	NPC225319
Remote Similarity	0.6471	NPC478076
Remote Similarity	0.6467	NPC212799
Remote Similarity	0.6467	NPC478186
Remote Similarity	0.6466	NPC148140
Remote Similarity	0.6463	NPC472241
Remote Similarity	0.6458	NPC325599
Remote Similarity	0.6458	NPC267508
Remote Similarity	0.6454	NPC314098
Remote Similarity	0.6441	NPC191444
Remote Similarity	0.6434	NPC184437
Remote Similarity	0.6434	NPC313352
Remote Similarity	0.6434	NPC253476
Remote Similarity	0.6433	NPC282339
Remote Similarity	0.6433	NPC99632
Remote Similarity	0.6424	NPC109787
Remote Similarity	0.6423	NPC328683
Remote Similarity	0.6423	NPC283130
Remote Similarity	0.6412	NPC314141
Remote Similarity	0.6408	NPC476685
Remote Similarity	0.6408	NPC476687
Remote Similarity	0.6408	NPC476689
Remote Similarity	0.64	NPC469735
Remote Similarity	0.6392	NPC138293
Remote Similarity	0.6392	NPC113056
Remote Similarity	0.6392	NPC478182
Remote Similarity	0.6389	NPC173295
Remote Similarity	0.6387	NPC29285
Remote Similarity	0.638	NPC203202
Remote Similarity	0.638	NPC264482
Remote Similarity	0.6376	NPC130797
Remote Similarity	0.6375	NPC70949
Remote Similarity	0.637	NPC162689
Remote Similarity	0.637	NPC54102
Remote Similarity	0.6364	NPC271642
Remote Similarity	0.6364	NPC256452
Remote Similarity	0.6364	NPC295021
Remote Similarity	0.6364	NPC286994
Remote Similarity	0.6358	NPC469740
Remote Similarity	0.6357	NPC145754
Remote Similarity	0.6353	NPC313293
Remote Similarity	0.6352	NPC299582
Remote Similarity	0.6347	NPC97584
Remote Similarity	0.6346	NPC222029
Remote Similarity	0.6346	NPC104345
Remote Similarity	0.6341	NPC186669
Remote Similarity	0.6335	NPC65080
Remote Similarity	0.6333	NPC472242
Remote Similarity	0.6329	NPC472101
Remote Similarity	0.6329	NPC472120
Remote Similarity	0.6329	NPC476231
Remote Similarity	0.6327	NPC169433
Remote Similarity	0.6327	NPC243162
Remote Similarity	0.6319	NPC469726
Remote Similarity	0.6319	NPC329338
Remote Similarity	0.6309	NPC277157
Remote Similarity	0.6306	NPC293487
Remote Similarity	0.6306	NPC471122
Remote Similarity	0.6291	NPC470440
Remote Similarity	0.6291	NPC324445
Remote Similarity	0.6289	NPC21174
Remote Similarity	0.6289	NPC478184
Remote Similarity	0.6289	NPC271797
Remote Similarity	0.6286	NPC322433
Remote Similarity	0.6284	NPC43477
Remote Similarity	0.6284	NPC104483
Remote Similarity	0.628	NPC471743
Remote Similarity	0.6273	NPC473484
Remote Similarity	0.6273	NPC98976
Remote Similarity	0.6267	NPC311330
Remote Similarity	0.6267	NPC20144
Remote Similarity	0.6266	NPC315368
Remote Similarity	0.6266	NPC474058

Drug Structure

External Identifiers

TTD	DIB002161
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10220187
ChEBI
CAS Number

Drug Properties

Molecular Weight	227.13
ALogP	1.2232
MLogP	2.89
XLogP	3.442
HDA	2
HBD	0
Rotatable Bonds	2
TPSA	20.31
RO5 Violation	0