NPASS drugs

Drug Information

Drug ID:	NPD4598
Drug Name:	[18F]Florbetaben
Molecular Formula:	C21H26FNO3
Canonical SMILES:	[18F]CCOCCOCCOc1ccc(cc1)/C=C/c1ccc(cc1)NC
Standard InCHI:	InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1
Standard InCHIKey:	NCWZOASIUQVOFA-FWZJPQCDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4598

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	166
0.1-0.2	1661
0.2-0.3	9214
0.3-0.4	3115
0.4-0.5	7493
0.5-0.6	8120
0.6-0.7	1097
0.7-0.8	24
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	0.7842	NPC328267
Intermediate Similarity	0.7426	NPC26524
Intermediate Similarity	0.726	NPC172403
Intermediate Similarity	0.7256	NPC471652
Intermediate Similarity	0.725	NPC315257
Intermediate Similarity	0.7241	NPC320242
Intermediate Similarity	0.7222	NPC217277
Intermediate Similarity	0.7183	NPC263835
Intermediate Similarity	0.717	NPC13397
Intermediate Similarity	0.716	NPC285941
Intermediate Similarity	0.7153	NPC298486
Intermediate Similarity	0.7113	NPC256369
Intermediate Similarity	0.7092	NPC323948
Intermediate Similarity	0.7091	NPC24954
Intermediate Similarity	0.709	NPC42383
Intermediate Similarity	0.7083	NPC73280
Intermediate Similarity	0.7059	NPC97811
Intermediate Similarity	0.7059	NPC253429
Intermediate Similarity	0.7039	NPC237227
Intermediate Similarity	0.702	NPC160692
Intermediate Similarity	0.7007	NPC141739
Intermediate Similarity	0.7007	NPC136112
Intermediate Similarity	0.7	NPC60538
Intermediate Similarity	0.7	NPC207824
Remote Similarity	0.6988	NPC299582
Remote Similarity	0.6977	NPC283810
Remote Similarity	0.6968	NPC314113
Remote Similarity	0.6966	NPC79213
Remote Similarity	0.6957	NPC226914
Remote Similarity	0.6954	NPC97870
Remote Similarity	0.6954	NPC307123
Remote Similarity	0.6954	NPC247018
Remote Similarity	0.6948	NPC318591
Remote Similarity	0.6948	NPC231163
Remote Similarity	0.6944	NPC41801
Remote Similarity	0.6936	NPC190461
Remote Similarity	0.6923	NPC471604
Remote Similarity	0.6914	NPC76213
Remote Similarity	0.6914	NPC277669
Remote Similarity	0.691	NPC475411
Remote Similarity	0.6909	NPC93653
Remote Similarity	0.6906	NPC314948
Remote Similarity	0.6897	NPC318357
Remote Similarity	0.6892	NPC250476
Remote Similarity	0.6879	NPC85613
Remote Similarity	0.6875	NPC33902
Remote Similarity	0.6875	NPC276674
Remote Similarity	0.6871	NPC315632
Remote Similarity	0.6871	NPC203424
Remote Similarity	0.6871	NPC206372
Remote Similarity	0.6867	NPC471306
Remote Similarity	0.6867	NPC471321
Remote Similarity	0.6859	NPC189724
Remote Similarity	0.6859	NPC83289
Remote Similarity	0.6859	NPC314682
Remote Similarity	0.6859	NPC212850
Remote Similarity	0.6853	NPC120075
Remote Similarity	0.6848	NPC203784
Remote Similarity	0.6848	NPC126519
Remote Similarity	0.6848	NPC170503
Remote Similarity	0.6845	NPC475393
Remote Similarity	0.6842	NPC118419
Remote Similarity	0.6842	NPC312872
Remote Similarity	0.6839	NPC476475
Remote Similarity	0.6831	NPC303370
Remote Similarity	0.6829	NPC477564
Remote Similarity	0.6829	NPC2295
Remote Similarity	0.6828	NPC321133
Remote Similarity	0.6818	NPC249405
Remote Similarity	0.6815	NPC213206
Remote Similarity	0.6815	NPC474915
Remote Similarity	0.6815	NPC188163
Remote Similarity	0.6815	NPC328750
Remote Similarity	0.6815	NPC323204
Remote Similarity	0.6815	NPC476462
Remote Similarity	0.6813	NPC478049
Remote Similarity	0.6809	NPC264782
Remote Similarity	0.6802	NPC473432
Remote Similarity	0.6797	NPC266425
Remote Similarity	0.6782	NPC70092
Remote Similarity	0.6782	NPC5167
Remote Similarity	0.6781	NPC83279
Remote Similarity	0.6776	NPC72211
Remote Similarity	0.6759	NPC43275
Remote Similarity	0.6743	NPC288305
Remote Similarity	0.6739	NPC212163
Remote Similarity	0.6739	NPC186469
Remote Similarity	0.6733	NPC218323
Remote Similarity	0.6732	NPC471953
Remote Similarity	0.673	NPC260601
Remote Similarity	0.6727	NPC10730
Remote Similarity	0.6727	NPC10875
Remote Similarity	0.6716	NPC471576
Remote Similarity	0.6711	NPC262641
Remote Similarity	0.6711	NPC160193
Remote Similarity	0.6711	NPC231382
Remote Similarity	0.671	NPC11147
Remote Similarity	0.6709	NPC204546
Remote Similarity	0.6707	NPC26872
Remote Similarity	0.6704	NPC320088
Remote Similarity	0.6703	NPC243626
Remote Similarity	0.6703	NPC25897
Remote Similarity	0.6703	NPC230313
Remote Similarity	0.6691	NPC192596
Remote Similarity	0.6689	NPC471315
Remote Similarity	0.6689	NPC471314
Remote Similarity	0.6687	NPC26850
Remote Similarity	0.6687	NPC187022
Remote Similarity	0.6687	NPC294249
Remote Similarity	0.6687	NPC80129
Remote Similarity	0.6687	NPC247298
Remote Similarity	0.6686	NPC287588
Remote Similarity	0.6686	NPC70172
Remote Similarity	0.6667	NPC313466
Remote Similarity	0.6667	NPC312531
Remote Similarity	0.6667	NPC70259
Remote Similarity	0.6667	NPC474059
Remote Similarity	0.6667	NPC295676
Remote Similarity	0.6667	NPC258992
Remote Similarity	0.6667	NPC21890
Remote Similarity	0.6648	NPC471825
Remote Similarity	0.6647	NPC124433
Remote Similarity	0.6647	NPC301163
Remote Similarity	0.6647	NPC293871
Remote Similarity	0.6646	NPC185838
Remote Similarity	0.6646	NPC47672
Remote Similarity	0.6645	NPC173295
Remote Similarity	0.6644	NPC211218
Remote Similarity	0.6644	NPC255253
Remote Similarity	0.663	NPC22476
Remote Similarity	0.6628	NPC471648
Remote Similarity	0.6627	NPC292143
Remote Similarity	0.6627	NPC233926
Remote Similarity	0.6627	NPC156311
Remote Similarity	0.6627	NPC139506
Remote Similarity	0.6626	NPC76412
Remote Similarity	0.6625	NPC128019
Remote Similarity	0.6625	NPC136860
Remote Similarity	0.6625	NPC78530
Remote Similarity	0.6625	NPC476567
Remote Similarity	0.6624	NPC193528
Remote Similarity	0.6623	NPC274732
Remote Similarity	0.6623	NPC301713
Remote Similarity	0.6622	NPC211992
Remote Similarity	0.6619	NPC258171
Remote Similarity	0.6618	NPC51633
Remote Similarity	0.6612	NPC205934
Remote Similarity	0.6612	NPC43787
Remote Similarity	0.6609	NPC108434
Remote Similarity	0.6609	NPC475215
Remote Similarity	0.6609	NPC168153
Remote Similarity	0.6607	NPC235628
Remote Similarity	0.6607	NPC306366
Remote Similarity	0.6605	NPC245974
Remote Similarity	0.6604	NPC470925
Remote Similarity	0.6601	NPC473987
Remote Similarity	0.66	NPC62101
Remote Similarity	0.66	NPC95733
Remote Similarity	0.6596	NPC162484
Remote Similarity	0.6594	NPC470393
Remote Similarity	0.6588	NPC204179
Remote Similarity	0.6587	NPC93593
Remote Similarity	0.6582	NPC36434
Remote Similarity	0.6578	NPC111492
Remote Similarity	0.6575	NPC474904
Remote Similarity	0.6573	NPC179704
Remote Similarity	0.6571	NPC283152
Remote Similarity	0.6571	NPC146530
Remote Similarity	0.657	NPC35627
Remote Similarity	0.657	NPC81247
Remote Similarity	0.657	NPC86144
Remote Similarity	0.657	NPC476573
Remote Similarity	0.657	NPC304659
Remote Similarity	0.6568	NPC177404
Remote Similarity	0.6564	NPC16107
Remote Similarity	0.6564	NPC253883
Remote Similarity	0.6564	NPC321505
Remote Similarity	0.6564	NPC210437
Remote Similarity	0.6564	NPC106295
Remote Similarity	0.6564	NPC95075
Remote Similarity	0.6564	NPC90844
Remote Similarity	0.6564	NPC476151
Remote Similarity	0.6564	NPC144863
Remote Similarity	0.6564	NPC191376
Remote Similarity	0.6564	NPC476144
Remote Similarity	0.6564	NPC179825
Remote Similarity	0.6564	NPC51957
Remote Similarity	0.6561	NPC156728
Remote Similarity	0.6561	NPC244606
Remote Similarity	0.6559	NPC241263
Remote Similarity	0.6556	NPC29477
Remote Similarity	0.6556	NPC318965
Remote Similarity	0.655	NPC314861
Remote Similarity	0.6548	NPC25084
Remote Similarity	0.6548	NPC247639
Remote Similarity	0.6543	NPC130926
Remote Similarity	0.6543	NPC475112
Remote Similarity	0.6543	NPC291535
Remote Similarity	0.6543	NPC475085
Remote Similarity	0.6541	NPC243834

Drug Structure

NPD4598 OpenBabel08211705262D 27 28 0 0 0 0 0 0 0 0999 V2000 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 18 2 0 0 0 0 5 9 2 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 2 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 M ISO 1 22 18 M END $$$$

External Identifiers

TTD
DrugBank	DB09148
ChEMBL	CHEMBL566752
IUPHAR/BPS	7769
PharmaGKB
KEGG Drug	D10002
PubChem CID
ChEBI	79033
CAS Number	902143-01-5

Drug Properties

Molecular Weight	359.19
ALogP	0.2367
MLogP	3.22
XLogP	5.7
HDA	3
HBD	1
Rotatable Bonds	14
TPSA	39.72
RO5 Violation	2