NPASS drugs

Drug Information

Drug ID:	NPD155
Drug Name:
Molecular Formula:	C10H10FNO2
Canonical SMILES:	Fc1cccc2c1O[C@H]1CNC[C@@H]1O2
Standard InCHI:	InChI=1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2/t8-,9-/m0/s1
Standard InCHIKey:	XSOUHEXVEOQRKJ-IUCAKERBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD155

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	147
0.1-0.2	2455
0.2-0.3	9783
0.3-0.4	4304
0.4-0.5	9443
0.5-0.6	4366
0.6-0.7	376
0.7-0.8	16
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	0.7769	NPC95977
Intermediate Similarity	0.7586	NPC313918
Intermediate Similarity	0.75	NPC136112
Intermediate Similarity	0.75	NPC141739
Intermediate Similarity	0.75	NPC320242
Intermediate Similarity	0.7438	NPC41594
Intermediate Similarity	0.7348	NPC328267
Intermediate Similarity	0.7174	NPC97870
Intermediate Similarity	0.7174	NPC247018
Intermediate Similarity	0.7174	NPC307123
Intermediate Similarity	0.7143	NPC298486
Intermediate Similarity	0.7133	NPC204546
Intermediate Similarity	0.7105	NPC206876
Intermediate Similarity	0.7083	NPC314803
Intermediate Similarity	0.7042	NPC318591
Intermediate Similarity	0.7042	NPC231163
Remote Similarity	0.6947	NPC120075
Remote Similarity	0.6923	NPC318429
Remote Similarity	0.6879	NPC160692
Remote Similarity	0.6853	NPC469808
Remote Similarity	0.6842	NPC203424
Remote Similarity	0.6842	NPC206372
Remote Similarity	0.6783	NPC13826
Remote Similarity	0.6783	NPC209195
Remote Similarity	0.6769	NPC26524
Remote Similarity	0.6719	NPC24777
Remote Similarity	0.6713	NPC274441
Remote Similarity	0.671	NPC37205
Remote Similarity	0.671	NPC160931
Remote Similarity	0.6696	NPC125306
Remote Similarity	0.6693	NPC258171
Remote Similarity	0.6691	NPC211992
Remote Similarity	0.669	NPC118419
Remote Similarity	0.669	NPC253429
Remote Similarity	0.6667	NPC262641
Remote Similarity	0.6667	NPC42383
Remote Similarity	0.662	NPC329595
Remote Similarity	0.662	NPC326599
Remote Similarity	0.6612	NPC114325
Remote Similarity	0.6597	NPC167096
Remote Similarity	0.6594	NPC217277
Remote Similarity	0.6594	NPC140359
Remote Similarity	0.6594	NPC13020
Remote Similarity	0.6582	NPC158900
Remote Similarity	0.6573	NPC217574
Remote Similarity	0.6573	NPC318862
Remote Similarity	0.6567	NPC9248
Remote Similarity	0.6562	NPC186469
Remote Similarity	0.6554	NPC323204
Remote Similarity	0.6552	NPC196609
Remote Similarity	0.6552	NPC136330
Remote Similarity	0.6552	NPC255817
Remote Similarity	0.6552	NPC180647
Remote Similarity	0.6552	NPC11147
Remote Similarity	0.6552	NPC230698
Remote Similarity	0.6552	NPC205178
Remote Similarity	0.6552	NPC251454
Remote Similarity	0.6552	NPC73883
Remote Similarity	0.6552	NPC277042
Remote Similarity	0.6532	NPC132725
Remote Similarity	0.6525	NPC172403
Remote Similarity	0.6519	NPC228907
Remote Similarity	0.6519	NPC329640
Remote Similarity	0.6512	NPC97811
Remote Similarity	0.6507	NPC99078
Remote Similarity	0.6507	NPC416184
Remote Similarity	0.65	NPC124433
Remote Similarity	0.65	NPC293871
Remote Similarity	0.6489	NPC55300
Remote Similarity	0.6483	NPC328419
Remote Similarity	0.6483	NPC193673
Remote Similarity	0.6483	NPC45783
Remote Similarity	0.6483	NPC94280
Remote Similarity	0.6483	NPC103947
Remote Similarity	0.6483	NPC159150
Remote Similarity	0.6475	NPC255253
Remote Similarity	0.6463	NPC252107
Remote Similarity	0.6463	NPC193528
Remote Similarity	0.6463	NPC220923
Remote Similarity	0.6463	NPC225745
Remote Similarity	0.6463	NPC470707
Remote Similarity	0.6452	NPC95755
Remote Similarity	0.6439	NPC165646
Remote Similarity	0.6438	NPC96406
Remote Similarity	0.6434	NPC160193
Remote Similarity	0.6434	NPC196026
Remote Similarity	0.6434	NPC200555
Remote Similarity	0.6429	NPC105513
Remote Similarity	0.6429	NPC12714
Remote Similarity	0.6429	NPC310905
Remote Similarity	0.6424	NPC294249
Remote Similarity	0.641	NPC23837
Remote Similarity	0.6404	NPC124576
Remote Similarity	0.6398	NPC218614
Remote Similarity	0.6395	NPC7018
Remote Similarity	0.6395	NPC137172
Remote Similarity	0.6395	NPC145446
Remote Similarity	0.6382	NPC110337
Remote Similarity	0.6382	NPC130926
Remote Similarity	0.6377	NPC318357
Remote Similarity	0.6364	NPC245552
Remote Similarity	0.6364	NPC21890
Remote Similarity	0.6358	NPC247972
Remote Similarity	0.6351	NPC248505
Remote Similarity	0.6351	NPC28641
Remote Similarity	0.6351	NPC194359
Remote Similarity	0.6351	NPC95366
Remote Similarity	0.6345	NPC274732
Remote Similarity	0.6338	NPC251466
Remote Similarity	0.6336	NPC127326
Remote Similarity	0.6328	NPC292792
Remote Similarity	0.6327	NPC475828
Remote Similarity	0.6323	NPC207824
Remote Similarity	0.6323	NPC60538
Remote Similarity	0.6319	NPC329717
Remote Similarity	0.6319	NPC474858
Remote Similarity	0.6319	NPC470706
Remote Similarity	0.6312	NPC300955
Remote Similarity	0.6308	NPC227894
Remote Similarity	0.6308	NPC194034
Remote Similarity	0.6304	NPC263835
Remote Similarity	0.6299	NPC115144
Remote Similarity	0.6299	NPC277857
Remote Similarity	0.6296	NPC162294
Remote Similarity	0.6296	NPC10286
Remote Similarity	0.6296	NPC213
Remote Similarity	0.6294	NPC291847
Remote Similarity	0.6289	NPC180756
Remote Similarity	0.6289	NPC323443
Remote Similarity	0.6288	NPC31279
Remote Similarity	0.628	NPC252960
Remote Similarity	0.6279	NPC17537
Remote Similarity	0.6279	NPC307875
Remote Similarity	0.6269	NPC303522
Remote Similarity	0.6268	NPC207541
Remote Similarity	0.6268	NPC246133
Remote Similarity	0.6268	NPC152186
Remote Similarity	0.6268	NPC170583
Remote Similarity	0.6268	NPC71105
Remote Similarity	0.6268	NPC182147
Remote Similarity	0.6266	NPC477564
Remote Similarity	0.6266	NPC2295
Remote Similarity	0.6259	NPC284855
Remote Similarity	0.6259	NPC282477
Remote Similarity	0.6259	NPC276195
Remote Similarity	0.625	NPC469977
Remote Similarity	0.6242	NPC277669
Remote Similarity	0.6242	NPC76213
Remote Similarity	0.6241	NPC315632
Remote Similarity	0.6233	NPC208757
Remote Similarity	0.6232	NPC256369
Remote Similarity	0.6226	NPC78733
Remote Similarity	0.6224	NPC301713
Remote Similarity	0.6224	NPC156944
Remote Similarity	0.6224	NPC171533
Remote Similarity	0.6224	NPC236347
Remote Similarity	0.6224	NPC323775
Remote Similarity	0.6222	NPC221301
Remote Similarity	0.6222	NPC142319
Remote Similarity	0.6216	NPC264956
Remote Similarity	0.6214	NPC57268
Remote Similarity	0.6214	NPC312713
Remote Similarity	0.6214	NPC127389
Remote Similarity	0.6214	NPC290451
Remote Similarity	0.6214	NPC65933
Remote Similarity	0.6214	NPC216929
Remote Similarity	0.6214	NPC193484
Remote Similarity	0.6214	NPC126935
Remote Similarity	0.6214	NPC172676
Remote Similarity	0.6207	NPC195902
Remote Similarity	0.6204	NPC137096
Remote Similarity	0.6203	NPC148898
Remote Similarity	0.62	NPC128877
Remote Similarity	0.62	NPC299583
Remote Similarity	0.62	NPC231572
Remote Similarity	0.6197	NPC25817
Remote Similarity	0.6197	NPC221090
Remote Similarity	0.6196	NPC475393
Remote Similarity	0.6194	NPC90844
Remote Similarity	0.6194	NPC95075
Remote Similarity	0.6194	NPC253883
Remote Similarity	0.6188	NPC147091
Remote Similarity	0.6187	NPC321133
Remote Similarity	0.6181	NPC291449
Remote Similarity	0.6181	NPC186898
Remote Similarity	0.6181	NPC98745
Remote Similarity	0.6181	NPC157740
Remote Similarity	0.6181	NPC191302
Remote Similarity	0.6181	NPC99798
Remote Similarity	0.6181	NPC41331
Remote Similarity	0.6178	NPC274026
Remote Similarity	0.6176	NPC267408
Remote Similarity	0.6174	NPC42793
Remote Similarity	0.6174	NPC231884
Remote Similarity	0.6174	NPC131204
Remote Similarity	0.6174	NPC167944
Remote Similarity	0.6174	NPC301050
Remote Similarity	0.6172	NPC51633
Remote Similarity	0.617	NPC261661
Remote Similarity	0.617	NPC152722

Drug Structure

External Identifiers

TTD	DIB013477
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72036
ChEBI
CAS Number

Drug Properties

Molecular Weight	195.07
ALogP	-0.3265
MLogP	2.12
XLogP	1.135
HDA	1
HBD	1
Rotatable Bonds	1
TPSA	30.49
RO5 Violation	0