NPASS drugs

Drug Information

Drug ID:	NPD5084
Drug Name:
Molecular Formula:	C22H25NO2
Canonical SMILES:	c1ccc(cc1)C1CCN(C1)CC1CCCc2c1ccc1c2OCO1
Standard InCHI:	InChI=1S/C22H25NO2/c1-2-5-16(6-3-1)17-11-12-23(13-17)14-18-7-4-8-20-19(18)9-10-21-22(20)25-15-24-21/h1-3,5-6,9-10,17-18H,4,7-8,11-15H2
Standard InCHIKey:	HAEPGZUGYMHCJE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5084

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	222
0.1-0.2	1161
0.2-0.3	3425
0.3-0.4	9186
0.4-0.5	3614
0.5-0.6	8830
0.6-0.7	3474
0.7-0.8	868
0.8-0.85	93
0.85-0.9	16
0.9-0.95	1
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	0.922	NPC145304
High Similarity	0.8966	NPC211296
High Similarity	0.8733	NPC234392
High Similarity	0.8733	NPC31311
High Similarity	0.8667	NPC76079
High Similarity	0.8639	NPC475959
High Similarity	0.8609	NPC146288
High Similarity	0.8562	NPC477559
High Similarity	0.8562	NPC160298
High Similarity	0.8562	NPC266753
High Similarity	0.8562	NPC306902
High Similarity	0.8562	NPC232924
High Similarity	0.8543	NPC41178
High Similarity	0.8543	NPC216459
High Similarity	0.8543	NPC138487
High Similarity	0.8533	NPC210148
High Similarity	0.8533	NPC233029
Intermediate Similarity	0.8478	NPC177167
Intermediate Similarity	0.8451	NPC11147
Intermediate Similarity	0.8421	NPC78733
Intermediate Similarity	0.8421	NPC93593
Intermediate Similarity	0.8408	NPC210918
Intermediate Similarity	0.84	NPC223125
Intermediate Similarity	0.8397	NPC225774
Intermediate Similarity	0.8392	NPC7018
Intermediate Similarity	0.8377	NPC477080
Intermediate Similarity	0.8369	NPC118419
Intermediate Similarity	0.8344	NPC24264
Intermediate Similarity	0.8344	NPC219341
Intermediate Similarity	0.8344	NPC476432
Intermediate Similarity	0.8333	NPC17348
Intermediate Similarity	0.8333	NPC219162
Intermediate Similarity	0.8291	NPC298979
Intermediate Similarity	0.8291	NPC247389
Intermediate Similarity	0.8289	NPC223124
Intermediate Similarity	0.8289	NPC148898
Intermediate Similarity	0.828	NPC168409
Intermediate Similarity	0.828	NPC16805
Intermediate Similarity	0.828	NPC302527
Intermediate Similarity	0.828	NPC167546
Intermediate Similarity	0.8272	NPC294790
Intermediate Similarity	0.8272	NPC118633
Intermediate Similarity	0.8272	NPC148693
Intermediate Similarity	0.8239	NPC241055
Intermediate Similarity	0.8228	NPC304659
Intermediate Similarity	0.8228	NPC86144
Intermediate Similarity	0.8219	NPC314682
Intermediate Similarity	0.8217	NPC320104
Intermediate Similarity	0.8217	NPC189470
Intermediate Similarity	0.8207	NPC95366
Intermediate Similarity	0.8207	NPC248505
Intermediate Similarity	0.8205	NPC215829
Intermediate Similarity	0.8205	NPC97072
Intermediate Similarity	0.82	NPC95075
Intermediate Similarity	0.82	NPC253883
Intermediate Similarity	0.82	NPC90844
Intermediate Similarity	0.8182	NPC244112
Intermediate Similarity	0.8175	NPC80241
Intermediate Similarity	0.8175	NPC301641
Intermediate Similarity	0.8165	NPC232514
Intermediate Similarity	0.8165	NPC276944
Intermediate Similarity	0.8165	NPC180306
Intermediate Similarity	0.8165	NPC238530
Intermediate Similarity	0.8163	NPC188163
Intermediate Similarity	0.8163	NPC213206
Intermediate Similarity	0.8163	NPC328750
Intermediate Similarity	0.8163	NPC474915
Intermediate Similarity	0.8146	NPC130941
Intermediate Similarity	0.8146	NPC7467
Intermediate Similarity	0.8138	NPC137172
Intermediate Similarity	0.8138	NPC167944
Intermediate Similarity	0.8138	NPC42793
Intermediate Similarity	0.8138	NPC145446
Intermediate Similarity	0.8138	NPC231884
Intermediate Similarity	0.8112	NPC318862
Intermediate Similarity	0.8105	NPC326316
Intermediate Similarity	0.8105	NPC81733
Intermediate Similarity	0.8101	NPC218614
Intermediate Similarity	0.8085	NPC100129
Intermediate Similarity	0.8085	NPC172403
Intermediate Similarity	0.8082	NPC194359
Intermediate Similarity	0.8082	NPC28641
Intermediate Similarity	0.8082	NPC193528
Intermediate Similarity	0.8079	NPC476144
Intermediate Similarity	0.8079	NPC106295
Intermediate Similarity	0.8079	NPC16107
Intermediate Similarity	0.8079	NPC210437
Intermediate Similarity	0.8079	NPC476151
Intermediate Similarity	0.8079	NPC51957
Intermediate Similarity	0.8075	NPC75958
Intermediate Similarity	0.8069	NPC96406
Intermediate Similarity	0.8063	NPC181653
Intermediate Similarity	0.8063	NPC474324
Intermediate Similarity	0.8063	NPC57812
Intermediate Similarity	0.8063	NPC190332
Intermediate Similarity	0.8029	NPC344161
Intermediate Similarity	0.8027	NPC210086
Intermediate Similarity	0.8026	NPC37144
Intermediate Similarity	0.8026	NPC59907
Intermediate Similarity	0.8025	NPC19520
Intermediate Similarity	0.8025	NPC149090
Intermediate Similarity	0.8025	NPC111485
Intermediate Similarity	0.8012	NPC475845
Intermediate Similarity	0.8012	NPC275132
Intermediate Similarity	0.8	NPC45783
Intermediate Similarity	0.8	NPC193673
Intermediate Similarity	0.8	NPC94280
Intermediate Similarity	0.8	NPC328419
Intermediate Similarity	0.8	NPC103947
Intermediate Similarity	0.8	NPC159150
Intermediate Similarity	0.7975	NPC4304
Intermediate Similarity	0.7974	NPC103379
Intermediate Similarity	0.7974	NPC92541
Intermediate Similarity	0.7974	NPC477565
Intermediate Similarity	0.7972	NPC160193
Intermediate Similarity	0.7963	NPC474708
Intermediate Similarity	0.7963	NPC311991
Intermediate Similarity	0.7963	NPC6152
Intermediate Similarity	0.7963	NPC152212
Intermediate Similarity	0.7959	NPC252107
Intermediate Similarity	0.795	NPC252960
Intermediate Similarity	0.795	NPC100566
Intermediate Similarity	0.7947	NPC185838
Intermediate Similarity	0.7939	NPC320223
Intermediate Similarity	0.7939	NPC114364
Intermediate Similarity	0.7937	NPC247972
Intermediate Similarity	0.7935	NPC26601
Intermediate Similarity	0.7933	NPC128019
Intermediate Similarity	0.7933	NPC476567
Intermediate Similarity	0.7933	NPC136860
Intermediate Similarity	0.7931	NPC227002
Intermediate Similarity	0.7927	NPC229166
Intermediate Similarity	0.7927	NPC308267
Intermediate Similarity	0.7927	NPC199465
Intermediate Similarity	0.7927	NPC128560
Intermediate Similarity	0.7914	NPC65403
Intermediate Similarity	0.7905	NPC196420
Intermediate Similarity	0.7901	NPC266176
Intermediate Similarity	0.7901	NPC82533
Intermediate Similarity	0.7901	NPC58766
Intermediate Similarity	0.7901	NPC290759
Intermediate Similarity	0.7901	NPC158148
Intermediate Similarity	0.7901	NPC475686
Intermediate Similarity	0.7898	NPC323443
Intermediate Similarity	0.7898	NPC180756
Intermediate Similarity	0.7892	NPC126284
Intermediate Similarity	0.7891	NPC474139
Intermediate Similarity	0.7891	NPC416184
Intermediate Similarity	0.7891	NPC99078
Intermediate Similarity	0.7887	NPC40352
Intermediate Similarity	0.7887	NPC213711
Intermediate Similarity	0.7866	NPC2314
Intermediate Similarity	0.7862	NPC217574
Intermediate Similarity	0.7862	NPC165797
Intermediate Similarity	0.7853	NPC474475
Intermediate Similarity	0.7848	NPC476572
Intermediate Similarity	0.7844	NPC179704
Intermediate Similarity	0.7843	NPC321505
Intermediate Similarity	0.7843	NPC179825
Intermediate Similarity	0.7843	NPC191376
Intermediate Similarity	0.7843	NPC144863
Intermediate Similarity	0.7838	NPC470707
Intermediate Similarity	0.7838	NPC220923
Intermediate Similarity	0.7838	NPC225745
Intermediate Similarity	0.7834	NPC99659
Intermediate Similarity	0.7834	NPC325871
Intermediate Similarity	0.7832	NPC158737
Intermediate Similarity	0.7829	NPC130926
Intermediate Similarity	0.7826	NPC231198
Intermediate Similarity	0.7823	NPC196609
Intermediate Similarity	0.7823	NPC230698
Intermediate Similarity	0.7823	NPC255817
Intermediate Similarity	0.7823	NPC251454
Intermediate Similarity	0.7823	NPC277042
Intermediate Similarity	0.7823	NPC73883
Intermediate Similarity	0.7823	NPC170779
Intermediate Similarity	0.7823	NPC205178
Intermediate Similarity	0.7823	NPC180647
Intermediate Similarity	0.7823	NPC136330
Intermediate Similarity	0.7823	NPC90083
Intermediate Similarity	0.7821	NPC114124
Intermediate Similarity	0.7818	NPC477558
Intermediate Similarity	0.7818	NPC304675
Intermediate Similarity	0.7812	NPC24954
Intermediate Similarity	0.7808	NPC7744
Intermediate Similarity	0.7805	NPC67978
Intermediate Similarity	0.7805	NPC470739
Intermediate Similarity	0.7805	NPC303581
Intermediate Similarity	0.7805	NPC477640
Intermediate Similarity	0.7805	NPC225597
Intermediate Similarity	0.7801	NPC249788
Intermediate Similarity	0.78	NPC323204
Intermediate Similarity	0.7799	NPC106786
Intermediate Similarity	0.7798	NPC248642
Intermediate Similarity	0.7792	NPC246587
Intermediate Similarity	0.7792	NPC147390
Intermediate Similarity	0.7792	NPC24233
Intermediate Similarity	0.7792	NPC135538
Intermediate Similarity	0.7792	NPC428
Intermediate Similarity	0.7792	NPC476571

Drug Structure

NPD5084 OpenBabel08211706322D 25 29 0 0 1 0 0 0 0 0999 V2000 -7.9075 -3.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5007 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3197 -3.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5062 -2.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 -3.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 -3.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9184 -2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9239 -2.8327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6092 -3.1691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -3.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004625
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60932
ChEBI
CAS Number

Drug Properties

Molecular Weight	335.19
ALogP	-1.1249
MLogP	3.55
XLogP	6.083
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	21.7
RO5 Violation	1