NPASS drugs

Drug Information

Drug ID:	NPD9408
Drug Name:	Adefovir
Molecular Formula:	C8H12N5O4P
Canonical SMILES:	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
Standard InCHI:	InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
Standard InCHIKey:	SUPKOOSCJHTBAH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9408

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	1822
0.1-0.2	24323
0.2-0.3	2733
0.3-0.4	1660
0.4-0.5	161
0.5-0.6	61
0.6-0.7	70
0.7-0.8	56
0.8-0.85	4
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	0.8071	NPC85689
Intermediate Similarity	0.8071	NPC185991
Intermediate Similarity	0.8071	NPC211025
Intermediate Similarity	0.8014	NPC321814
Intermediate Similarity	0.7986	NPC121222
Intermediate Similarity	0.7958	NPC130586
Intermediate Similarity	0.7958	NPC212551
Intermediate Similarity	0.7958	NPC164952
Intermediate Similarity	0.7958	NPC302778
Intermediate Similarity	0.7931	NPC87981
Intermediate Similarity	0.7931	NPC174114
Intermediate Similarity	0.7926	NPC129756
Intermediate Similarity	0.7902	NPC174802
Intermediate Similarity	0.7881	NPC476564
Intermediate Similarity	0.7868	NPC317821
Intermediate Similarity	0.7847	NPC224076
Intermediate Similarity	0.7817	NPC161224
Intermediate Similarity	0.7793	NPC316618
Intermediate Similarity	0.7793	NPC226245
Intermediate Similarity	0.7786	NPC309832
Intermediate Similarity	0.777	NPC156461
Intermediate Similarity	0.777	NPC21448
Intermediate Similarity	0.777	NPC107374
Intermediate Similarity	0.7754	NPC229974
Intermediate Similarity	0.7727	NPC104011
Intermediate Similarity	0.7721	NPC33996
Intermediate Similarity	0.7714	NPC189068
Intermediate Similarity	0.7714	NPC164665
Intermediate Similarity	0.766	NPC269827
Intermediate Similarity	0.766	NPC219313
Intermediate Similarity	0.7609	NPC161659
Intermediate Similarity	0.7609	NPC209525
Intermediate Similarity	0.7561	NPC4837
Intermediate Similarity	0.7561	NPC312187
Intermediate Similarity	0.7533	NPC323091
Intermediate Similarity	0.75	NPC314152
Intermediate Similarity	0.7481	NPC57279
Intermediate Similarity	0.7463	NPC246193
Intermediate Similarity	0.7438	NPC18335
Intermediate Similarity	0.7431	NPC136349
Intermediate Similarity	0.7397	NPC472816
Intermediate Similarity	0.7379	NPC150853
Intermediate Similarity	0.7348	NPC248007
Intermediate Similarity	0.7279	NPC328479
Intermediate Similarity	0.7208	NPC261595
Intermediate Similarity	0.72	NPC239737
Intermediate Similarity	0.7162	NPC207633
Intermediate Similarity	0.7161	NPC324033
Intermediate Similarity	0.7161	NPC321458
Intermediate Similarity	0.7152	NPC326529
Intermediate Similarity	0.7121	NPC139776
Intermediate Similarity	0.7115	NPC326082
Intermediate Similarity	0.7107	NPC319100
Intermediate Similarity	0.7107	NPC189261
Intermediate Similarity	0.7107	NPC324198
Intermediate Similarity	0.708	NPC287876
Intermediate Similarity	0.7077	NPC68938
Intermediate Similarity	0.7039	NPC195140
Intermediate Similarity	0.702	NPC52238
Intermediate Similarity	0.7007	NPC14330
Remote Similarity	0.6974	NPC311197
Remote Similarity	0.6974	NPC313754
Remote Similarity	0.6974	NPC93365
Remote Similarity	0.6974	NPC54320
Remote Similarity	0.6923	NPC324484
Remote Similarity	0.6889	NPC109322
Remote Similarity	0.6879	NPC325906
Remote Similarity	0.6818	NPC189314
Remote Similarity	0.6792	NPC290959
Remote Similarity	0.672	NPC476561
Remote Similarity	0.6716	NPC327579
Remote Similarity	0.6715	NPC180493
Remote Similarity	0.6713	NPC320818
Remote Similarity	0.669	NPC296437
Remote Similarity	0.6644	NPC470266
Remote Similarity	0.6621	NPC30326
Remote Similarity	0.6614	NPC476099
Remote Similarity	0.6599	NPC186619
Remote Similarity	0.6577	NPC89147
Remote Similarity	0.6577	NPC274384
Remote Similarity	0.6569	NPC5707
Remote Similarity	0.6554	NPC476433
Remote Similarity	0.6554	NPC476528
Remote Similarity	0.6524	NPC313897
Remote Similarity	0.6516	NPC472834
Remote Similarity	0.651	NPC476013
Remote Similarity	0.651	NPC217656
Remote Similarity	0.651	NPC318590
Remote Similarity	0.651	NPC476520
Remote Similarity	0.651	NPC474986
Remote Similarity	0.651	NPC211820
Remote Similarity	0.651	NPC251233
Remote Similarity	0.651	NPC476522
Remote Similarity	0.649	NPC476408
Remote Similarity	0.6467	NPC317746
Remote Similarity	0.6467	NPC89139
Remote Similarity	0.6467	NPC177169
Remote Similarity	0.6467	NPC476521
Remote Similarity	0.6466	NPC313547
Remote Similarity	0.645	NPC24589
Remote Similarity	0.6424	NPC232408
Remote Similarity	0.6424	NPC64705
Remote Similarity	0.6391	NPC256849
Remote Similarity	0.6369	NPC472833
Remote Similarity	0.6364	NPC326694
Remote Similarity	0.6357	NPC476562
Remote Similarity	0.634	NPC244700
Remote Similarity	0.6337	NPC78941
Remote Similarity	0.6337	NPC282458
Remote Similarity	0.6308	NPC119133
Remote Similarity	0.6301	NPC262926
Remote Similarity	0.6259	NPC61198
Remote Similarity	0.625	NPC18308
Remote Similarity	0.625	NPC472832
Remote Similarity	0.6241	NPC47936
Remote Similarity	0.6178	NPC321052
Remote Similarity	0.6172	NPC293163
Remote Similarity	0.6154	NPC59314
Remote Similarity	0.6149	NPC313514
Remote Similarity	0.6148	NPC303899
Remote Similarity	0.6115	NPC252603
Remote Similarity	0.6082	NPC473585
Remote Similarity	0.6074	NPC14590
Remote Similarity	0.6058	NPC148385
Remote Similarity	0.6054	NPC324009
Remote Similarity	0.6034	NPC265111
Remote Similarity	0.6031	NPC10466
Remote Similarity	0.6029	NPC41958
Remote Similarity	0.6014	NPC319221
Remote Similarity	0.6	NPC164845
Remote Similarity	0.5971	NPC278549
Remote Similarity	0.597	NPC75131
Remote Similarity	0.5942	NPC63433
Remote Similarity	0.5909	NPC74306
Remote Similarity	0.5909	NPC315642
Remote Similarity	0.5892	NPC5802
Remote Similarity	0.586	NPC157821
Remote Similarity	0.5838	NPC276373
Remote Similarity	0.5816	NPC158847
Remote Similarity	0.5796	NPC197068
Remote Similarity	0.5781	NPC51000
Remote Similarity	0.5774	NPC33382
Remote Similarity	0.574	NPC125659
Remote Similarity	0.574	NPC168702
Remote Similarity	0.5714	NPC273327
Remote Similarity	0.5677	NPC167285
Remote Similarity	0.5677	NPC76544
Remote Similarity	0.5677	NPC226184
Remote Similarity	0.5673	NPC222174
Remote Similarity	0.5649	NPC320256
Remote Similarity	0.5643	NPC327613
Remote Similarity	0.5643	NPC199790
Remote Similarity	0.5639	NPC187191
Remote Similarity	0.5639	NPC326248
Remote Similarity	0.5634	NPC240084

Drug Structure

NPD9408 OpenBabel08211713352D 22 23 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 -1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -0.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 -2.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -1.7872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9762 -1.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4410 0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 18 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	273.06
ALogP	-1.3739
MLogP	1.24
XLogP	-2.5
HDA	9
HBD	3
Rotatable Bonds	8
TPSA	146.19
RO5 Violation	0