NPASS drugs

Drug Information

Drug ID:	NPD1341
Drug Name:
Molecular Formula:	C14H18FNO2
Canonical SMILES:	Fc1ccc(c2c1CCC2)OC[C@@H]1CNCCO1
Standard InCHI:	InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
Standard InCHIKey:	HTODIQZHVCHVGM-JTQLQIEISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1341

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	158
0.1-0.2	1135
0.2-0.3	4565
0.3-0.4	9035
0.4-0.5	4275
0.5-0.6	9751
0.6-0.7	1942
0.7-0.8	25
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	0.8478	NPC318591
Intermediate Similarity	0.8478	NPC231163
Intermediate Similarity	0.8209	NPC136112
Intermediate Similarity	0.8209	NPC141739
Intermediate Similarity	0.7941	NPC320242
Intermediate Similarity	0.7664	NPC328267
Intermediate Similarity	0.7606	NPC97870
Intermediate Similarity	0.7606	NPC247018
Intermediate Similarity	0.7606	NPC307123
Intermediate Similarity	0.7536	NPC217277
Intermediate Similarity	0.7431	NPC160692
Intermediate Similarity	0.7347	NPC253429
Intermediate Similarity	0.7338	NPC298486
Intermediate Similarity	0.7315	NPC204546
Intermediate Similarity	0.7143	NPC211992
Intermediate Similarity	0.7143	NPC95977
Intermediate Similarity	0.7111	NPC26524
Intermediate Similarity	0.7103	NPC160193
Intermediate Similarity	0.7101	NPC329980
Intermediate Similarity	0.7099	NPC293871
Intermediate Similarity	0.7099	NPC124433
Intermediate Similarity	0.7089	NPC2295
Intermediate Similarity	0.7089	NPC477564
Intermediate Similarity	0.7068	NPC24777
Intermediate Similarity	0.7045	NPC186469
Intermediate Similarity	0.7029	NPC120075
Intermediate Similarity	0.7013	NPC130926
Intermediate Similarity	0.7	NPC323443
Intermediate Similarity	0.7	NPC180756
Remote Similarity	0.6963	NPC21890
Remote Similarity	0.6953	NPC95755
Remote Similarity	0.6951	NPC2770
Remote Similarity	0.6951	NPC39103
Remote Similarity	0.6948	NPC294249
Remote Similarity	0.6943	NPC60538
Remote Similarity	0.6943	NPC207824
Remote Similarity	0.6923	NPC255253
Remote Similarity	0.6894	NPC203784
Remote Similarity	0.6894	NPC133817
Remote Similarity	0.6894	NPC126519
Remote Similarity	0.6894	NPC170503
Remote Similarity	0.6894	NPC476443
Remote Similarity	0.6871	NPC262641
Remote Similarity	0.6871	NPC158900
Remote Similarity	0.6863	NPC323204
Remote Similarity	0.6857	NPC283616
Remote Similarity	0.6855	NPC277669
Remote Similarity	0.6855	NPC76213
Remote Similarity	0.6842	NPC267408
Remote Similarity	0.6842	NPC326801
Remote Similarity	0.6831	NPC473875
Remote Similarity	0.6822	NPC313918
Remote Similarity	0.6821	NPC7018
Remote Similarity	0.6821	NPC469808
Remote Similarity	0.6815	NPC16107
Remote Similarity	0.6815	NPC51957
Remote Similarity	0.6815	NPC210437
Remote Similarity	0.6815	NPC476144
Remote Similarity	0.6815	NPC106295
Remote Similarity	0.6815	NPC476151
Remote Similarity	0.6812	NPC470837
Remote Similarity	0.6797	NPC314682
Remote Similarity	0.6792	NPC274026
Remote Similarity	0.6791	NPC258171
Remote Similarity	0.6791	NPC194034
Remote Similarity	0.679	NPC29647
Remote Similarity	0.6788	NPC475393
Remote Similarity	0.6786	NPC137096
Remote Similarity	0.6772	NPC7467
Remote Similarity	0.6767	NPC42383
Remote Similarity	0.6761	NPC321133
Remote Similarity	0.6753	NPC213206
Remote Similarity	0.6753	NPC328750
Remote Similarity	0.6753	NPC474915
Remote Similarity	0.6753	NPC188163
Remote Similarity	0.6752	NPC473934
Remote Similarity	0.6748	NPC79328
Remote Similarity	0.6748	NPC78359
Remote Similarity	0.6748	NPC65490
Remote Similarity	0.6748	NPC40389
Remote Similarity	0.6748	NPC148014
Remote Similarity	0.6748	NPC315707
Remote Similarity	0.6748	NPC129603
Remote Similarity	0.6742	NPC12870
Remote Similarity	0.6742	NPC24327
Remote Similarity	0.6741	NPC97811
Remote Similarity	0.6735	NPC469386
Remote Similarity	0.6735	NPC98745
Remote Similarity	0.6733	NPC325568
Remote Similarity	0.673	NPC477565
Remote Similarity	0.673	NPC103379
Remote Similarity	0.6714	NPC154256
Remote Similarity	0.6714	NPC290470
Remote Similarity	0.6713	NPC475529
Remote Similarity	0.6713	NPC212559
Remote Similarity	0.6711	NPC326599
Remote Similarity	0.6711	NPC329595
Remote Similarity	0.6711	NPC131204
Remote Similarity	0.6711	NPC11089
Remote Similarity	0.6711	NPC301050
Remote Similarity	0.6708	NPC114124
Remote Similarity	0.6708	NPC133011
Remote Similarity	0.6708	NPC206372
Remote Similarity	0.6708	NPC148898
Remote Similarity	0.6708	NPC82285
Remote Similarity	0.6708	NPC203424
Remote Similarity	0.6707	NPC59028
Remote Similarity	0.6707	NPC124657
Remote Similarity	0.6707	NPC86144
Remote Similarity	0.6707	NPC92191
Remote Similarity	0.6707	NPC7393
Remote Similarity	0.6707	NPC304659
Remote Similarity	0.6692	NPC241224
Remote Similarity	0.669	NPC140359
Remote Similarity	0.669	NPC474130
Remote Similarity	0.669	NPC13020
Remote Similarity	0.6687	NPC218614
Remote Similarity	0.6687	NPC189470
Remote Similarity	0.6687	NPC37205
Remote Similarity	0.6687	NPC160931
Remote Similarity	0.6667	NPC280760
Remote Similarity	0.6667	NPC18402
Remote Similarity	0.6667	NPC37144
Remote Similarity	0.6667	NPC252107
Remote Similarity	0.6667	NPC474200
Remote Similarity	0.6667	NPC475839
Remote Similarity	0.6667	NPC59907
Remote Similarity	0.6667	NPC118419
Remote Similarity	0.6667	NPC329969
Remote Similarity	0.6647	NPC247972
Remote Similarity	0.6647	NPC475479
Remote Similarity	0.6647	NPC243454
Remote Similarity	0.6644	NPC105513
Remote Similarity	0.6643	NPC232295
Remote Similarity	0.6643	NPC283169
Remote Similarity	0.6626	NPC80129
Remote Similarity	0.6626	NPC93593
Remote Similarity	0.6626	NPC78733
Remote Similarity	0.6626	NPC216459
Remote Similarity	0.6626	NPC41178
Remote Similarity	0.6626	NPC187022
Remote Similarity	0.6626	NPC138487
Remote Similarity	0.6622	NPC172403
Remote Similarity	0.6621	NPC204535
Remote Similarity	0.6621	NPC46586
Remote Similarity	0.6621	NPC57199
Remote Similarity	0.6609	NPC239584
Remote Similarity	0.6607	NPC195392
Remote Similarity	0.6607	NPC81247
Remote Similarity	0.6607	NPC476573
Remote Similarity	0.6607	NPC35627
Remote Similarity	0.6606	NPC118804
Remote Similarity	0.6604	NPC95075
Remote Similarity	0.6604	NPC90844
Remote Similarity	0.6604	NPC253883
Remote Similarity	0.6601	NPC99078
Remote Similarity	0.66	NPC476570
Remote Similarity	0.6597	NPC45663
Remote Similarity	0.6596	NPC33900
Remote Similarity	0.6594	NPC470723
Remote Similarity	0.6594	NPC55300
Remote Similarity	0.6593	NPC30416
Remote Similarity	0.6585	NPC234392
Remote Similarity	0.6585	NPC147091
Remote Similarity	0.6585	NPC31311
Remote Similarity	0.6585	NPC146288
Remote Similarity	0.6582	NPC185838
Remote Similarity	0.6582	NPC145304
Remote Similarity	0.6579	NPC167096
Remote Similarity	0.6577	NPC31707
Remote Similarity	0.6577	NPC471321
Remote Similarity	0.6577	NPC283079
Remote Similarity	0.6577	NPC471306
Remote Similarity	0.6573	NPC32152
Remote Similarity	0.6573	NPC51341
Remote Similarity	0.6571	NPC275132
Remote Similarity	0.6571	NPC476575
Remote Similarity	0.6568	NPC252960
Remote Similarity	0.6567	NPC108875
Remote Similarity	0.6567	NPC38079
Remote Similarity	0.6567	NPC292792
Remote Similarity	0.6565	NPC470161
Remote Similarity	0.6562	NPC475959
Remote Similarity	0.6561	NPC136860
Remote Similarity	0.6561	NPC128019
Remote Similarity	0.6561	NPC476567
Remote Similarity	0.6558	NPC220923
Remote Similarity	0.6558	NPC225745
Remote Similarity	0.6558	NPC475628
Remote Similarity	0.6556	NPC284232
Remote Similarity	0.6552	NPC216929
Remote Similarity	0.6552	NPC57268
Remote Similarity	0.6552	NPC126935
Remote Similarity	0.6552	NPC172676
Remote Similarity	0.6552	NPC48623
Remote Similarity	0.6552	NPC127389
Remote Similarity	0.6552	NPC168707
Remote Similarity	0.6552	NPC290451
Remote Similarity	0.6552	NPC312713
Remote Similarity	0.6552	NPC65933

Drug Structure

External Identifiers

TTD	DPR000162
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	157918
ChEBI
CAS Number

Drug Properties

Molecular Weight	251.13
ALogP	-0.4161
MLogP	2.56
XLogP	2.015
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	30.49
RO5 Violation	0