NPASS drugs

Drug Information

Drug ID:	NPD1219
Drug Name:	Flutemetamol
Molecular Formula:	C14H11FN2OS
Canonical SMILES:	CNc1ccc(cc1[18F])c1nc2c(s1)cc(cc2)O
Standard InCHI:	InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1
Standard InCHIKey:	VVECGOCJFKTUAX-HUYCHCPVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1219

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	450
0.1-0.2	7467
0.2-0.3	6184
0.3-0.4	11685
0.4-0.5	3146
0.5-0.6	1530
0.6-0.7	413
0.7-0.8	14
0.8-0.85	1
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	0.8054	NPC249662
Intermediate Similarity	0.7853	NPC188104
Intermediate Similarity	0.7654	NPC161108
Intermediate Similarity	0.7436	NPC238242
Intermediate Similarity	0.7435	NPC88363
Intermediate Similarity	0.7194	NPC204717
Intermediate Similarity	0.7157	NPC314002
Intermediate Similarity	0.7143	NPC220765
Intermediate Similarity	0.7136	NPC246700
Intermediate Similarity	0.7135	NPC474409
Intermediate Similarity	0.7121	NPC171171
Intermediate Similarity	0.7114	NPC99666
Intermediate Similarity	0.7113	NPC184964
Intermediate Similarity	0.7078	NPC153467
Intermediate Similarity	0.7056	NPC212535
Remote Similarity	0.699	NPC72980
Remote Similarity	0.6985	NPC94943
Remote Similarity	0.6976	NPC77555
Remote Similarity	0.6965	NPC128751
Remote Similarity	0.6935	NPC190007
Remote Similarity	0.6931	NPC106833
Remote Similarity	0.6931	NPC469497
Remote Similarity	0.6893	NPC153042
Remote Similarity	0.6869	NPC168486
Remote Similarity	0.6869	NPC222592
Remote Similarity	0.6863	NPC324149
Remote Similarity	0.6853	NPC96890
Remote Similarity	0.6832	NPC46580
Remote Similarity	0.6782	NPC273714
Remote Similarity	0.6776	NPC60553
Remote Similarity	0.6753	NPC39092
Remote Similarity	0.6745	NPC475070
Remote Similarity	0.6743	NPC151779
Remote Similarity	0.6739	NPC320863
Remote Similarity	0.6731	NPC156704
Remote Similarity	0.6719	NPC131718
Remote Similarity	0.6716	NPC176127
Remote Similarity	0.6715	NPC276517
Remote Similarity	0.6714	NPC249040
Remote Similarity	0.67	NPC164228
Remote Similarity	0.6698	NPC476098
Remote Similarity	0.6698	NPC476116
Remote Similarity	0.6683	NPC242209
Remote Similarity	0.6667	NPC307963
Remote Similarity	0.6651	NPC243834
Remote Similarity	0.6651	NPC70956
Remote Similarity	0.6649	NPC141353
Remote Similarity	0.6649	NPC476118
Remote Similarity	0.6636	NPC477113
Remote Similarity	0.6635	NPC45459
Remote Similarity	0.6635	NPC326634
Remote Similarity	0.6635	NPC315491
Remote Similarity	0.6634	NPC296527
Remote Similarity	0.662	NPC223427
Remote Similarity	0.6616	NPC259545
Remote Similarity	0.6605	NPC193777
Remote Similarity	0.6603	NPC251090
Remote Similarity	0.6603	NPC222018
Remote Similarity	0.6602	NPC76748
Remote Similarity	0.6578	NPC245348
Remote Similarity	0.6577	NPC255110
Remote Similarity	0.6575	NPC266931
Remote Similarity	0.6574	NPC477111
Remote Similarity	0.6573	NPC199277
Remote Similarity	0.6573	NPC135887
Remote Similarity	0.657	NPC92111
Remote Similarity	0.6567	NPC42979
Remote Similarity	0.6564	NPC159319
Remote Similarity	0.6564	NPC102423
Remote Similarity	0.6557	NPC213308
Remote Similarity	0.6555	NPC131017
Remote Similarity	0.6553	NPC32771
Remote Similarity	0.655	NPC224764
Remote Similarity	0.6545	NPC36168
Remote Similarity	0.6528	NPC270918
Remote Similarity	0.6526	NPC148592
Remote Similarity	0.6518	NPC216221
Remote Similarity	0.6514	NPC5145
Remote Similarity	0.6509	NPC128823
Remote Similarity	0.6509	NPC476167
Remote Similarity	0.65	NPC477610
Remote Similarity	0.6495	NPC475085
Remote Similarity	0.6495	NPC291535
Remote Similarity	0.6495	NPC475112
Remote Similarity	0.6485	NPC232340
Remote Similarity	0.6484	NPC9894
Remote Similarity	0.648	NPC32028
Remote Similarity	0.648	NPC287895
Remote Similarity	0.6476	NPC60006
Remote Similarity	0.6474	NPC288445
Remote Similarity	0.6473	NPC77022
Remote Similarity	0.6473	NPC242928
Remote Similarity	0.6465	NPC44161
Remote Similarity	0.6462	NPC192315
Remote Similarity	0.6462	NPC306376
Remote Similarity	0.6455	NPC48353
Remote Similarity	0.6453	NPC478032
Remote Similarity	0.645	NPC34508
Remote Similarity	0.645	NPC313791
Remote Similarity	0.645	NPC471294
Remote Similarity	0.645	NPC470889
Remote Similarity	0.6443	NPC26850
Remote Similarity	0.6442	NPC471593
Remote Similarity	0.6441	NPC469928
Remote Similarity	0.6439	NPC84478
Remote Similarity	0.6436	NPC248454
Remote Similarity	0.6435	NPC470500
Remote Similarity	0.6432	NPC314940
Remote Similarity	0.6432	NPC473764
Remote Similarity	0.6429	NPC177404
Remote Similarity	0.6429	NPC47298
Remote Similarity	0.6429	NPC315214
Remote Similarity	0.6429	NPC106937
Remote Similarity	0.6413	NPC304926
Remote Similarity	0.6413	NPC476041
Remote Similarity	0.6409	NPC294375
Remote Similarity	0.6408	NPC49051
Remote Similarity	0.6406	NPC216713
Remote Similarity	0.6404	NPC69277
Remote Similarity	0.6402	NPC176538
Remote Similarity	0.6402	NPC121772
Remote Similarity	0.6402	NPC329793
Remote Similarity	0.6384	NPC477609
Remote Similarity	0.6384	NPC149014
Remote Similarity	0.638	NPC294620
Remote Similarity	0.638	NPC471603
Remote Similarity	0.6376	NPC88008
Remote Similarity	0.6373	NPC26872
Remote Similarity	0.6368	NPC477110
Remote Similarity	0.6368	NPC161292
Remote Similarity	0.6367	NPC41982
Remote Similarity	0.6355	NPC18487
Remote Similarity	0.635	NPC126481
Remote Similarity	0.6347	NPC39679
Remote Similarity	0.6344	NPC280272
Remote Similarity	0.6343	NPC211813
Remote Similarity	0.634	NPC38736
Remote Similarity	0.6339	NPC173344
Remote Similarity	0.6335	NPC471957
Remote Similarity	0.6335	NPC208284
Remote Similarity	0.633	NPC88121
Remote Similarity	0.6327	NPC276657
Remote Similarity	0.6324	NPC270009
Remote Similarity	0.6316	NPC159856
Remote Similarity	0.6313	NPC162484
Remote Similarity	0.6311	NPC163055
Remote Similarity	0.6306	NPC316981
Remote Similarity	0.6302	NPC124005
Remote Similarity	0.6302	NPC37548
Remote Similarity	0.6301	NPC283117
Remote Similarity	0.6295	NPC322064
Remote Similarity	0.6295	NPC183407
Remote Similarity	0.6294	NPC25899
Remote Similarity	0.6291	NPC70259
Remote Similarity	0.6291	NPC13880
Remote Similarity	0.6289	NPC469760
Remote Similarity	0.6289	NPC25008
Remote Similarity	0.6289	NPC469763
Remote Similarity	0.6289	NPC469786
Remote Similarity	0.6289	NPC469765
Remote Similarity	0.6289	NPC259644
Remote Similarity	0.6289	NPC73952
Remote Similarity	0.6286	NPC134079
Remote Similarity	0.6282	NPC24802
Remote Similarity	0.6278	NPC478074
Remote Similarity	0.6274	NPC329541
Remote Similarity	0.6273	NPC171787
Remote Similarity	0.6273	NPC86834
Remote Similarity	0.6273	NPC210828
Remote Similarity	0.6272	NPC162748
Remote Similarity	0.6272	NPC478141
Remote Similarity	0.6269	NPC105818
Remote Similarity	0.6269	NPC24678
Remote Similarity	0.6268	NPC66083
Remote Similarity	0.6266	NPC477516
Remote Similarity	0.6263	NPC124542
Remote Similarity	0.6263	NPC242556
Remote Similarity	0.6263	NPC59779
Remote Similarity	0.6263	NPC471177
Remote Similarity	0.6262	NPC78767
Remote Similarity	0.6262	NPC144114
Remote Similarity	0.6262	NPC314394
Remote Similarity	0.6262	NPC473814
Remote Similarity	0.6262	NPC192270
Remote Similarity	0.6261	NPC23294
Remote Similarity	0.6256	NPC70922
Remote Similarity	0.6256	NPC212376
Remote Similarity	0.6256	NPC211572
Remote Similarity	0.6256	NPC476121
Remote Similarity	0.6256	NPC45190
Remote Similarity	0.6256	NPC75540
Remote Similarity	0.6256	NPC300156
Remote Similarity	0.6256	NPC476124
Remote Similarity	0.6256	NPC80597
Remote Similarity	0.6256	NPC474145
Remote Similarity	0.6256	NPC476106
Remote Similarity	0.6256	NPC475841
Remote Similarity	0.6256	NPC132642
Remote Similarity	0.625	NPC329747
Remote Similarity	0.625	NPC19872

Drug Structure

NPD1219 OpenBabel08211700192D 21 23 0 0 0 0 0 0 0 0999 V2000 -5.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 2.5411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 M ISO 1 15 18 M END $$$$

External Identifiers

TTD
DrugBank	DB09151
ChEMBL	CHEMBL2042122
IUPHAR/BPS	7342
PharmaGKB
KEGG Drug	D10231
PubChem CID
ChEBI	76611
CAS Number	765922-62-1

Drug Properties

Molecular Weight	274.06
ALogP	0.2919
MLogP	2.45
XLogP	2.845
HDA	2
HBD	2
Rotatable Bonds	5
TPSA	73.39
RO5 Violation	0