NPASS drugs

Drug Information

Drug ID:	NPD1346
Drug Name:	Reposal
Molecular Formula:	C14H18N2O3
Canonical SMILES:	CCC1(C2=CC3CC(C2)CC3)C(=NC(=O)N=C1O)O
Standard InCHI:	InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)
Standard InCHIKey:	MKELYWOVSPVORM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1346

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	40
0.1-0.2	386
0.2-0.3	7173
0.3-0.4	13203
0.4-0.5	7021
0.5-0.6	2866
0.6-0.7	198
0.7-0.8	3
0.8-0.85	0
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	0.7639	NPC124849
Intermediate Similarity	0.7639	NPC21848
Intermediate Similarity	0.7027	NPC135648
Remote Similarity	0.6882	NPC243985
Remote Similarity	0.6882	NPC280710
Remote Similarity	0.6842	NPC240650
Remote Similarity	0.6782	NPC224072
Remote Similarity	0.6531	NPC275686
Remote Similarity	0.6522	NPC34754
Remote Similarity	0.6506	NPC474140
Remote Similarity	0.65	NPC45365
Remote Similarity	0.65	NPC293299
Remote Similarity	0.6471	NPC321016
Remote Similarity	0.6471	NPC107059
Remote Similarity	0.6471	NPC321381
Remote Similarity	0.6463	NPC475728
Remote Similarity	0.6447	NPC5698
Remote Similarity	0.6429	NPC102463
Remote Similarity	0.642	NPC160209
Remote Similarity	0.641	NPC81615
Remote Similarity	0.6404	NPC39966
Remote Similarity	0.64	NPC50815
Remote Similarity	0.6395	NPC155986
Remote Similarity	0.6395	NPC198968
Remote Similarity	0.6395	NPC318495
Remote Similarity	0.6364	NPC323153
Remote Similarity	0.6353	NPC285893
Remote Similarity	0.6353	NPC22105
Remote Similarity	0.6353	NPC471468
Remote Similarity	0.6353	NPC288035
Remote Similarity	0.6353	NPC304309
Remote Similarity	0.6353	NPC28657
Remote Similarity	0.6353	NPC230301
Remote Similarity	0.6353	NPC136188
Remote Similarity	0.6353	NPC162742
Remote Similarity	0.6353	NPC134847
Remote Similarity	0.6337	NPC90538
Remote Similarity	0.6322	NPC87604
Remote Similarity	0.6322	NPC473943
Remote Similarity	0.6322	NPC275910
Remote Similarity	0.6322	NPC477522
Remote Similarity	0.6322	NPC474216
Remote Similarity	0.6292	NPC470383
Remote Similarity	0.6279	NPC113733
Remote Similarity	0.6279	NPC300324
Remote Similarity	0.6279	NPC240604
Remote Similarity	0.6279	NPC96319
Remote Similarity	0.6265	NPC92801
Remote Similarity	0.625	NPC477371
Remote Similarity	0.625	NPC81306
Remote Similarity	0.625	NPC274996
Remote Similarity	0.625	NPC143182
Remote Similarity	0.625	NPC196827
Remote Similarity	0.625	NPC28862
Remote Similarity	0.625	NPC84694
Remote Similarity	0.625	NPC328714
Remote Similarity	0.625	NPC109546
Remote Similarity	0.625	NPC47982
Remote Similarity	0.6238	NPC471083
Remote Similarity	0.6238	NPC247060
Remote Similarity	0.6235	NPC329090
Remote Similarity	0.6235	NPC27395
Remote Similarity	0.6235	NPC471797
Remote Similarity	0.6222	NPC101462
Remote Similarity	0.6222	NPC5985
Remote Similarity	0.6222	NPC260956
Remote Similarity	0.622	NPC167527
Remote Similarity	0.622	NPC208999
Remote Similarity	0.6207	NPC214570
Remote Similarity	0.6207	NPC34019
Remote Similarity	0.6203	NPC211291
Remote Similarity	0.6203	NPC133368
Remote Similarity	0.619	NPC242001
Remote Similarity	0.619	NPC469343
Remote Similarity	0.6186	NPC473314
Remote Similarity	0.6186	NPC477290
Remote Similarity	0.6184	NPC278550
Remote Similarity	0.618	NPC164840
Remote Similarity	0.618	NPC234193
Remote Similarity	0.618	NPC241290
Remote Similarity	0.618	NPC209944
Remote Similarity	0.618	NPC26117
Remote Similarity	0.6176	NPC474583
Remote Similarity	0.6173	NPC279434
Remote Similarity	0.6163	NPC328104
Remote Similarity	0.6163	NPC319090
Remote Similarity	0.6163	NPC257347
Remote Similarity	0.6163	NPC141071
Remote Similarity	0.6163	NPC471723
Remote Similarity	0.6162	NPC4834
Remote Similarity	0.6154	NPC470384
Remote Similarity	0.6154	NPC252809
Remote Similarity	0.6145	NPC473893
Remote Similarity	0.6145	NPC471560
Remote Similarity	0.6136	NPC307965
Remote Similarity	0.6136	NPC18603
Remote Similarity	0.6136	NPC477514
Remote Similarity	0.6136	NPC76931
Remote Similarity	0.6133	NPC218525
Remote Similarity	0.6125	NPC290367
Remote Similarity	0.6125	NPC309300
Remote Similarity	0.6118	NPC471799
Remote Similarity	0.6111	NPC7505
Remote Similarity	0.6111	NPC201912
Remote Similarity	0.6111	NPC477372
Remote Similarity	0.6111	NPC147066
Remote Similarity	0.6111	NPC474531
Remote Similarity	0.6111	NPC474683
Remote Similarity	0.6111	NPC23852
Remote Similarity	0.6111	NPC82986
Remote Similarity	0.6111	NPC38350
Remote Similarity	0.6111	NPC474752
Remote Similarity	0.6111	NPC264245
Remote Similarity	0.6111	NPC47761
Remote Similarity	0.6111	NPC474759
Remote Similarity	0.6111	NPC474731
Remote Similarity	0.6111	NPC209620
Remote Similarity	0.6098	NPC171225
Remote Similarity	0.6098	NPC68703
Remote Similarity	0.6098	NPC69649
Remote Similarity	0.6098	NPC197805
Remote Similarity	0.6098	NPC136813
Remote Similarity	0.6092	NPC244488
Remote Similarity	0.6092	NPC134330
Remote Similarity	0.6092	NPC46160
Remote Similarity	0.6092	NPC470525
Remote Similarity	0.6092	NPC69143
Remote Similarity	0.6092	NPC247325
Remote Similarity	0.6092	NPC129165
Remote Similarity	0.6092	NPC73875
Remote Similarity	0.6092	NPC470362
Remote Similarity	0.6092	NPC202642
Remote Similarity	0.6092	NPC189883
Remote Similarity	0.6092	NPC315261
Remote Similarity	0.6087	NPC33913
Remote Similarity	0.6087	NPC205845
Remote Similarity	0.6087	NPC221758
Remote Similarity	0.6087	NPC472265
Remote Similarity	0.6087	NPC185568
Remote Similarity	0.6087	NPC59453
Remote Similarity	0.6076	NPC194208
Remote Similarity	0.6076	NPC63111
Remote Similarity	0.6076	NPC282694
Remote Similarity	0.6076	NPC79576
Remote Similarity	0.6071	NPC34834
Remote Similarity	0.6071	NPC145498
Remote Similarity	0.6067	NPC158846
Remote Similarity	0.6067	NPC215843
Remote Similarity	0.6067	NPC209430
Remote Similarity	0.6067	NPC1319
Remote Similarity	0.6067	NPC30986
Remote Similarity	0.6067	NPC31258
Remote Similarity	0.6053	NPC179024
Remote Similarity	0.6049	NPC469326
Remote Similarity	0.6049	NPC477009
Remote Similarity	0.6049	NPC205618
Remote Similarity	0.6049	NPC261782
Remote Similarity	0.6049	NPC238352
Remote Similarity	0.6047	NPC301065
Remote Similarity	0.6047	NPC243342
Remote Similarity	0.6047	NPC283908
Remote Similarity	0.6047	NPC91858
Remote Similarity	0.6047	NPC103958
Remote Similarity	0.6047	NPC183503
Remote Similarity	0.6047	NPC477138
Remote Similarity	0.6047	NPC55527
Remote Similarity	0.6047	NPC161923
Remote Similarity	0.6044	NPC470614
Remote Similarity	0.6044	NPC1272
Remote Similarity	0.6044	NPC201852
Remote Similarity	0.6044	NPC133391
Remote Similarity	0.6044	NPC151519
Remote Similarity	0.6044	NPC49964
Remote Similarity	0.6044	NPC189972
Remote Similarity	0.6044	NPC30166
Remote Similarity	0.6044	NPC296367
Remote Similarity	0.6044	NPC50964
Remote Similarity	0.6044	NPC193347
Remote Similarity	0.6042	NPC474964
Remote Similarity	0.6042	NPC477288
Remote Similarity	0.6026	NPC469321
Remote Similarity	0.6024	NPC216460
Remote Similarity	0.6023	NPC283619
Remote Similarity	0.6023	NPC475027
Remote Similarity	0.6023	NPC475025
Remote Similarity	0.6023	NPC477924
Remote Similarity	0.6022	NPC474189
Remote Similarity	0.6022	NPC266511
Remote Similarity	0.6022	NPC474349
Remote Similarity	0.6022	NPC469948
Remote Similarity	0.6	NPC472478
Remote Similarity	0.6	NPC164022
Remote Similarity	0.6	NPC174956
Remote Similarity	0.6	NPC186072
Remote Similarity	0.6	NPC316186
Remote Similarity	0.6	NPC160817
Remote Similarity	0.6	NPC169375
Remote Similarity	0.6	NPC474480
Remote Similarity	0.6	NPC324772
Remote Similarity	0.6	NPC324405

Drug Structure

NPD1346 OpenBabel08211700192D 21 23 0 0 1 0 0 0 0 0999 V2000 -2.5527 -1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 0.2698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7106 -1.4474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3365 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -1.4738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8509 -1.4738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -3.4388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 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	262.13
ALogP	-0.5688
MLogP	2.45
XLogP	3.269
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	82.25
RO5 Violation	0