NPASS drugs

Drug Information

Drug ID:	NPD3861
Drug Name:	Prasugrel Hydrochloride
Molecular Formula:	C20H20FNO3S.ClH
Canonical SMILES:	CC(=O)Oc1sc2c(c1)CN(CC2)C(c1ccccc1F)C(=O)C1CC1.Cl
Standard InCHI:	InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H
Standard InCHIKey:	JALHGCPDPSNJNY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3861

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	210
0.1-0.2	1394
0.2-0.3	5578
0.3-0.4	7136
0.4-0.5	10287
0.5-0.6	6084
0.6-0.7	200
0.7-0.8	1
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	0.7083	NPC189908
Remote Similarity	0.6989	NPC149571
Remote Similarity	0.6766	NPC208170
Remote Similarity	0.6766	NPC216149
Remote Similarity	0.6727	NPC266425
Remote Similarity	0.6685	NPC176304
Remote Similarity	0.6685	NPC473245
Remote Similarity	0.6685	NPC70840
Remote Similarity	0.6648	NPC471651
Remote Similarity	0.6609	NPC223873
Remote Similarity	0.6605	NPC124776
Remote Similarity	0.6578	NPC469964
Remote Similarity	0.6578	NPC476236
Remote Similarity	0.6578	NPC472474
Remote Similarity	0.6573	NPC471649
Remote Similarity	0.6566	NPC470392
Remote Similarity	0.6548	NPC196708
Remote Similarity	0.6509	NPC307682
Remote Similarity	0.65	NPC133817
Remote Similarity	0.65	NPC476443
Remote Similarity	0.6495	NPC477526
Remote Similarity	0.6485	NPC283079
Remote Similarity	0.6453	NPC26589
Remote Similarity	0.6453	NPC473444
Remote Similarity	0.644	NPC186957
Remote Similarity	0.644	NPC289167
Remote Similarity	0.644	NPC76433
Remote Similarity	0.6425	NPC4910
Remote Similarity	0.6425	NPC329731
Remote Similarity	0.6374	NPC471316
Remote Similarity	0.6373	NPC297647
Remote Similarity	0.6364	NPC477258
Remote Similarity	0.6358	NPC26285
Remote Similarity	0.6331	NPC132308
Remote Similarity	0.6316	NPC106606
Remote Similarity	0.6316	NPC416184
Remote Similarity	0.6301	NPC314682
Remote Similarity	0.6292	NPC475959
Remote Similarity	0.6292	NPC214239
Remote Similarity	0.6279	NPC225745
Remote Similarity	0.6264	NPC188163
Remote Similarity	0.6264	NPC328750
Remote Similarity	0.6264	NPC474915
Remote Similarity	0.6264	NPC213206
Remote Similarity	0.6258	NPC259554
Remote Similarity	0.6257	NPC470088
Remote Similarity	0.6257	NPC206941
Remote Similarity	0.625	NPC327005
Remote Similarity	0.6243	NPC474708
Remote Similarity	0.6237	NPC315542
Remote Similarity	0.6236	NPC324081
Remote Similarity	0.6231	NPC59827
Remote Similarity	0.6231	NPC184933
Remote Similarity	0.6228	NPC172403
Remote Similarity	0.6223	NPC284842
Remote Similarity	0.6221	NPC281104
Remote Similarity	0.6218	NPC27887
Remote Similarity	0.6215	NPC17760
Remote Similarity	0.6215	NPC471647
Remote Similarity	0.6215	NPC471646
Remote Similarity	0.6211	NPC293424
Remote Similarity	0.6207	NPC470709
Remote Similarity	0.6195	NPC257511
Remote Similarity	0.619	NPC475845
Remote Similarity	0.6178	NPC233238
Remote Similarity	0.6176	NPC118419
Remote Similarity	0.6173	NPC21425
Remote Similarity	0.617	NPC474858
Remote Similarity	0.6163	NPC180647
Remote Similarity	0.6154	NPC102760
Remote Similarity	0.615	NPC476569
Remote Similarity	0.6149	NPC40321
Remote Similarity	0.6149	NPC318984
Remote Similarity	0.6149	NPC317741
Remote Similarity	0.6149	NPC259800
Remote Similarity	0.6149	NPC328137
Remote Similarity	0.6149	NPC241086
Remote Similarity	0.6149	NPC282087
Remote Similarity	0.6149	NPC318028
Remote Similarity	0.6145	NPC90844
Remote Similarity	0.6145	NPC253883
Remote Similarity	0.6145	NPC95075
Remote Similarity	0.6142	NPC230098
Remote Similarity	0.6141	NPC146288
Remote Similarity	0.614	NPC169766
Remote Similarity	0.6139	NPC477527
Remote Similarity	0.6138	NPC57812
Remote Similarity	0.6138	NPC474324
Remote Similarity	0.6138	NPC471648
Remote Similarity	0.6131	NPC226708
Remote Similarity	0.6126	NPC67978
Remote Similarity	0.6126	NPC303581
Remote Similarity	0.6125	NPC51345
Remote Similarity	0.6124	NPC185838
Remote Similarity	0.6124	NPC9373
Remote Similarity	0.6124	NPC469978
Remote Similarity	0.6118	NPC257390
Remote Similarity	0.6117	NPC469505
Remote Similarity	0.6111	NPC7467
Remote Similarity	0.6108	NPC65310
Remote Similarity	0.6105	NPC86469
Remote Similarity	0.6104	NPC476198
Remote Similarity	0.6102	NPC136860
Remote Similarity	0.6102	NPC128019
Remote Similarity	0.6102	NPC476567
Remote Similarity	0.6096	NPC153631
Remote Similarity	0.6087	NPC319320
Remote Similarity	0.6087	NPC470860
Remote Similarity	0.6087	NPC216459
Remote Similarity	0.6087	NPC41178
Remote Similarity	0.6087	NPC138487
Remote Similarity	0.6087	NPC287757
Remote Similarity	0.6084	NPC217277
Remote Similarity	0.6082	NPC288305
Remote Similarity	0.608	NPC470925
Remote Similarity	0.6077	NPC219162
Remote Similarity	0.6074	NPC264976
Remote Similarity	0.6074	NPC234956
Remote Similarity	0.6071	NPC305717
Remote Similarity	0.6071	NPC218323
Remote Similarity	0.6071	NPC235194
Remote Similarity	0.6071	NPC473007
Remote Similarity	0.6069	NPC11147
Remote Similarity	0.6067	NPC97004
Remote Similarity	0.6067	NPC161155
Remote Similarity	0.6067	NPC136951
Remote Similarity	0.6066	NPC210148
Remote Similarity	0.6066	NPC233029
Remote Similarity	0.6062	NPC475421
Remote Similarity	0.6062	NPC20395
Remote Similarity	0.6062	NPC308267
Remote Similarity	0.6061	NPC84281
Remote Similarity	0.6061	NPC291027
Remote Similarity	0.6061	NPC169387
Remote Similarity	0.6061	NPC169485
Remote Similarity	0.6061	NPC317474
Remote Similarity	0.6061	NPC477259
Remote Similarity	0.6061	NPC213126
Remote Similarity	0.6059	NPC124302
Remote Similarity	0.6059	NPC73020
Remote Similarity	0.6059	NPC46744
Remote Similarity	0.6059	NPC160193
Remote Similarity	0.6059	NPC70290
Remote Similarity	0.6059	NPC14622
Remote Similarity	0.6059	NPC215098
Remote Similarity	0.6057	NPC197239
Remote Similarity	0.6057	NPC326860
Remote Similarity	0.6056	NPC476151
Remote Similarity	0.6056	NPC191376
Remote Similarity	0.6056	NPC321505
Remote Similarity	0.6056	NPC16107
Remote Similarity	0.6056	NPC51957
Remote Similarity	0.6056	NPC179825
Remote Similarity	0.6056	NPC210437
Remote Similarity	0.6056	NPC476144
Remote Similarity	0.6056	NPC106295
Remote Similarity	0.6054	NPC247639
Remote Similarity	0.6054	NPC25084
Remote Similarity	0.6051	NPC474745
Remote Similarity	0.6048	NPC89630
Remote Similarity	0.6044	NPC223125
Remote Similarity	0.6043	NPC158900
Remote Similarity	0.6043	NPC472923
Remote Similarity	0.6043	NPC26353
Remote Similarity	0.6037	NPC321133
Remote Similarity	0.6037	NPC474874
Remote Similarity	0.6034	NPC7018
Remote Similarity	0.6034	NPC130926
Remote Similarity	0.6033	NPC56635
Remote Similarity	0.6032	NPC35345
Remote Similarity	0.6031	NPC222524
Remote Similarity	0.6031	NPC35680
Remote Similarity	0.603	NPC283207
Remote Similarity	0.603	NPC45389
Remote Similarity	0.6024	NPC471314
Remote Similarity	0.6024	NPC471315
Remote Similarity	0.6023	NPC2989
Remote Similarity	0.6022	NPC246587
Remote Similarity	0.6022	NPC476571
Remote Similarity	0.6022	NPC24233
Remote Similarity	0.6022	NPC135538
Remote Similarity	0.6022	NPC147390
Remote Similarity	0.6022	NPC428
Remote Similarity	0.6022	NPC93653
Remote Similarity	0.602	NPC115906
Remote Similarity	0.6012	NPC88403
Remote Similarity	0.6011	NPC314725
Remote Similarity	0.6011	NPC313375
Remote Similarity	0.6011	NPC119669
Remote Similarity	0.6011	NPC476579
Remote Similarity	0.6	NPC474325
Remote Similarity	0.6	NPC120671
Remote Similarity	0.6	NPC193528
Remote Similarity	0.6	NPC76079
Remote Similarity	0.6	NPC314100
Remote Similarity	0.6	NPC78733
Remote Similarity	0.6	NPC194359
Remote Similarity	0.6	NPC28641
Remote Similarity	0.6	NPC470707
Remote Similarity	0.6	NPC72788

Drug Structure

NPD3861 OpenBabel08211704332D 27 29 0 0 1 0 0 0 0 0999 V2000 8.2350 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6472 -3.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7350 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 -4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2350 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6472 -4.6750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 1.3793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 24 2 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	373.11
ALogP	0.6831
MLogP	3
XLogP	3.676
HDA	3
HBD	0
Rotatable Bonds	8
TPSA	74.85
RO5 Violation	0