NPASS drugs

Drug Information

Drug ID:	NPD4071
Drug Name:	Florbetapir
Molecular Formula:	C20H25FN2O3
Canonical SMILES:	FCCOCCOCCOc1ccc(cn1)/C=C/c1ccc(cc1)NC
Standard InCHI:	InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+
Standard InCHIKey:	YNDIAUKFXKEXSV-NSCUHMNNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4071

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	313
0.1-0.2	3323
0.2-0.3	9368
0.3-0.4	5946
0.4-0.5	8430
0.5-0.6	2340
0.6-0.7	1067
0.7-0.8	103
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	0.7717	NPC76748
Intermediate Similarity	0.7688	NPC177404
Intermediate Similarity	0.7688	NPC307963
Intermediate Similarity	0.7676	NPC92111
Intermediate Similarity	0.7663	NPC296527
Intermediate Similarity	0.7634	NPC195268
Intermediate Similarity	0.7634	NPC133140
Intermediate Similarity	0.7632	NPC315957
Intermediate Similarity	0.7545	NPC471323
Intermediate Similarity	0.7513	NPC251090
Intermediate Similarity	0.7474	NPC285558
Intermediate Similarity	0.7448	NPC176538
Intermediate Similarity	0.7442	NPC26872
Intermediate Similarity	0.7424	NPC208284
Intermediate Similarity	0.7421	NPC13880
Intermediate Similarity	0.7409	NPC232727
Intermediate Similarity	0.7407	NPC289786
Intermediate Similarity	0.7396	NPC4071
Intermediate Similarity	0.7396	NPC476578
Intermediate Similarity	0.7396	NPC476582
Intermediate Similarity	0.7374	NPC476518
Intermediate Similarity	0.7374	NPC290689
Intermediate Similarity	0.7363	NPC288349
Intermediate Similarity	0.7363	NPC283152
Intermediate Similarity	0.7358	NPC19872
Intermediate Similarity	0.735	NPC266931
Intermediate Similarity	0.7337	NPC470474
Intermediate Similarity	0.7333	NPC121658
Intermediate Similarity	0.7333	NPC14651
Intermediate Similarity	0.7314	NPC26850
Intermediate Similarity	0.7303	NPC471178
Intermediate Similarity	0.7296	NPC36229
Intermediate Similarity	0.7296	NPC16452
Intermediate Similarity	0.7296	NPC476581
Intermediate Similarity	0.7268	NPC121772
Intermediate Similarity	0.7268	NPC477019
Intermediate Similarity	0.7264	NPC162530
Intermediate Similarity	0.7253	NPC312872
Intermediate Similarity	0.7245	NPC476138
Intermediate Similarity	0.7245	NPC245816
Intermediate Similarity	0.7243	NPC161887
Intermediate Similarity	0.7208	NPC329708
Intermediate Similarity	0.7208	NPC47059
Intermediate Similarity	0.7208	NPC165349
Intermediate Similarity	0.7208	NPC264166
Intermediate Similarity	0.7208	NPC274291
Intermediate Similarity	0.7208	NPC118832
Intermediate Similarity	0.7202	NPC267928
Intermediate Similarity	0.72	NPC167860
Intermediate Similarity	0.72	NPC123976
Intermediate Similarity	0.7198	NPC111624
Intermediate Similarity	0.7191	NPC124542
Intermediate Similarity	0.7191	NPC59779
Intermediate Similarity	0.7191	NPC471177
Intermediate Similarity	0.7189	NPC168486
Intermediate Similarity	0.7189	NPC222592
Intermediate Similarity	0.7186	NPC476465
Intermediate Similarity	0.7179	NPC234197
Intermediate Similarity	0.7178	NPC476287
Intermediate Similarity	0.717	NPC180504
Intermediate Similarity	0.7151	NPC219963
Intermediate Similarity	0.715	NPC473053
Intermediate Similarity	0.7143	NPC31930
Intermediate Similarity	0.7136	NPC313189
Intermediate Similarity	0.7129	NPC316981
Intermediate Similarity	0.7129	NPC26679
Intermediate Similarity	0.7128	NPC20249
Intermediate Similarity	0.7128	NPC287437
Intermediate Similarity	0.7112	NPC176127
Intermediate Similarity	0.7108	NPC170114
Intermediate Similarity	0.7092	NPC329747
Intermediate Similarity	0.7092	NPC329793
Intermediate Similarity	0.7087	NPC168209
Intermediate Similarity	0.7077	NPC72211
Intermediate Similarity	0.7074	NPC284559
Intermediate Similarity	0.7074	NPC84478
Intermediate Similarity	0.7074	NPC284678
Intermediate Similarity	0.7071	NPC475774
Intermediate Similarity	0.7059	NPC470549
Intermediate Similarity	0.7059	NPC266551
Intermediate Similarity	0.7056	NPC118511
Intermediate Similarity	0.7056	NPC473057
Intermediate Similarity	0.7047	NPC279401
Intermediate Similarity	0.7047	NPC84853
Intermediate Similarity	0.7047	NPC79293
Intermediate Similarity	0.7044	NPC53069
Intermediate Similarity	0.7044	NPC202768
Intermediate Similarity	0.7044	NPC112206
Intermediate Similarity	0.7044	NPC202605
Intermediate Similarity	0.7044	NPC296482
Intermediate Similarity	0.7044	NPC251160
Intermediate Similarity	0.7037	NPC314002
Intermediate Similarity	0.703	NPC282398
Intermediate Similarity	0.7027	NPC288943
Intermediate Similarity	0.7019	NPC310118
Intermediate Similarity	0.7015	NPC475910
Intermediate Similarity	0.7014	NPC110151
Intermediate Similarity	0.7012	NPC89490
Intermediate Similarity	0.7005	NPC213530
Intermediate Similarity	0.7005	NPC193267
Intermediate Similarity	0.7	NPC323345
Intermediate Similarity	0.7	NPC171171
Intermediate Similarity	0.7	NPC470164
Remote Similarity	0.6995	NPC99666
Remote Similarity	0.6988	NPC256893
Remote Similarity	0.6986	NPC243633
Remote Similarity	0.6986	NPC175150
Remote Similarity	0.6984	NPC204717
Remote Similarity	0.698	NPC185782
Remote Similarity	0.6974	NPC70259
Remote Similarity	0.697	NPC475105
Remote Similarity	0.697	NPC329896
Remote Similarity	0.697	NPC475090
Remote Similarity	0.6968	NPC118776
Remote Similarity	0.6965	NPC135549
Remote Similarity	0.6961	NPC311276
Remote Similarity	0.6959	NPC226202
Remote Similarity	0.6957	NPC473822
Remote Similarity	0.6951	NPC306397
Remote Similarity	0.6951	NPC212125
Remote Similarity	0.6946	NPC11464
Remote Similarity	0.6939	NPC224928
Remote Similarity	0.6935	NPC224764
Remote Similarity	0.6931	NPC220765
Remote Similarity	0.6931	NPC82548
Remote Similarity	0.6927	NPC236668
Remote Similarity	0.6927	NPC138018
Remote Similarity	0.6923	NPC205934
Remote Similarity	0.6923	NPC43787
Remote Similarity	0.6919	NPC259545
Remote Similarity	0.6911	NPC204385
Remote Similarity	0.691	NPC477815
Remote Similarity	0.6907	NPC324149
Remote Similarity	0.6904	NPC127085
Remote Similarity	0.69	NPC162484
Remote Similarity	0.6898	NPC184964
Remote Similarity	0.6898	NPC96890
Remote Similarity	0.6897	NPC174758
Remote Similarity	0.6897	NPC174672
Remote Similarity	0.6893	NPC146976
Remote Similarity	0.6884	NPC49547
Remote Similarity	0.6878	NPC96405
Remote Similarity	0.6878	NPC206201
Remote Similarity	0.6878	NPC171409
Remote Similarity	0.6875	NPC206251
Remote Similarity	0.6875	NPC46580
Remote Similarity	0.6875	NPC66083
Remote Similarity	0.6875	NPC74382
Remote Similarity	0.6872	NPC106937
Remote Similarity	0.6868	NPC97367
Remote Similarity	0.6868	NPC102423
Remote Similarity	0.6863	NPC470020
Remote Similarity	0.6863	NPC471304
Remote Similarity	0.6862	NPC42979
Remote Similarity	0.6862	NPC232340
Remote Similarity	0.6857	NPC60621
Remote Similarity	0.6854	NPC107287
Remote Similarity	0.6853	NPC70956
Remote Similarity	0.6853	NPC243834
Remote Similarity	0.6851	NPC131718
Remote Similarity	0.6851	NPC63338
Remote Similarity	0.6851	NPC324203
Remote Similarity	0.6851	NPC322976
Remote Similarity	0.685	NPC475085
Remote Similarity	0.685	NPC475112
Remote Similarity	0.685	NPC291535
Remote Similarity	0.6848	NPC165370
Remote Similarity	0.6847	NPC477111
Remote Similarity	0.6847	NPC287208
Remote Similarity	0.6845	NPC471080
Remote Similarity	0.6845	NPC469592
Remote Similarity	0.6839	NPC242928
Remote Similarity	0.6836	NPC105818
Remote Similarity	0.6836	NPC24678
Remote Similarity	0.6833	NPC469762
Remote Similarity	0.6832	NPC476106
Remote Similarity	0.6832	NPC472111
Remote Similarity	0.6829	NPC151489
Remote Similarity	0.6829	NPC146373
Remote Similarity	0.6829	NPC245244
Remote Similarity	0.6829	NPC166424
Remote Similarity	0.6828	NPC313791
Remote Similarity	0.6827	NPC473513
Remote Similarity	0.6822	NPC314954
Remote Similarity	0.6811	NPC473764
Remote Similarity	0.6811	NPC314940
Remote Similarity	0.681	NPC472099
Remote Similarity	0.6809	NPC211997
Remote Similarity	0.6808	NPC470018
Remote Similarity	0.6806	NPC62069
Remote Similarity	0.6806	NPC469554
Remote Similarity	0.6802	NPC194967
Remote Similarity	0.68	NPC267423
Remote Similarity	0.68	NPC476044
Remote Similarity	0.6798	NPC193238
Remote Similarity	0.6796	NPC94157
Remote Similarity	0.6794	NPC173080
Remote Similarity	0.6793	NPC108469
Remote Similarity	0.6792	NPC122436
Remote Similarity	0.6789	NPC295228

Drug Structure

NPD4071 OpenBabel08211704332D 27 28 0 0 0 0 0 0 0 0999 V2000 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -4.3301 0.5000 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 -6.0622 1.5000 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 -8.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 17 2 0 0 0 0 5 8 2 0 0 0 0 5 17 1 0 0 0 0 6 9 2 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 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	360.18
ALogP	0.2367
MLogP	3
XLogP	4.382
HDA	4
HBD	1
Rotatable Bonds	14
TPSA	52.61
RO5 Violation	1