NPASS drugs

Drug Information

Drug ID:	NPD4240
Drug Name:	Adefovir Dipivoxil
Molecular Formula:	C20H32N5O8P
Canonical SMILES:	O=C(C(C)(C)C)OCOP(=O)(OCOC(=O)C(C)(C)C)COCCn1cnc2c1ncnc2N
Standard InCHI:	InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
Standard InCHIKey:	WOZSCQDILHKSGG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4240

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	394
0.1-0.2	24304
0.2-0.3	3709
0.3-0.4	2134
0.4-0.5	177
0.5-0.6	66
0.6-0.7	85
0.7-0.8	21
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	0.7438	NPC323091
Intermediate Similarity	0.7325	NPC174802
Intermediate Similarity	0.7261	NPC130586
Intermediate Similarity	0.7261	NPC164952
Intermediate Similarity	0.7244	NPC185991
Intermediate Similarity	0.7244	NPC85689
Intermediate Similarity	0.7244	NPC161224
Intermediate Similarity	0.7244	NPC211025
Intermediate Similarity	0.7241	NPC246193
Intermediate Similarity	0.7233	NPC226245
Intermediate Similarity	0.7197	NPC321814
Intermediate Similarity	0.7161	NPC121222
Intermediate Similarity	0.7152	NPC212551
Intermediate Similarity	0.7152	NPC302778
Intermediate Similarity	0.7143	NPC189261
Intermediate Similarity	0.7125	NPC316618
Intermediate Similarity	0.7099	NPC87981
Intermediate Similarity	0.7099	NPC174114
Intermediate Similarity	0.7086	NPC129756
Intermediate Similarity	0.7063	NPC224076
Intermediate Similarity	0.7039	NPC317821
Remote Similarity	0.6987	NPC309832
Remote Similarity	0.694	NPC476564
Remote Similarity	0.6928	NPC325906
Remote Similarity	0.6923	NPC189068
Remote Similarity	0.6908	NPC33996
Remote Similarity	0.6897	NPC24589
Remote Similarity	0.6892	NPC104011
Remote Similarity	0.6879	NPC219313
Remote Similarity	0.6867	NPC324484
Remote Similarity	0.6859	NPC21448
Remote Similarity	0.6859	NPC156461
Remote Similarity	0.6859	NPC107374
Remote Similarity	0.6839	NPC229974
Remote Similarity	0.6815	NPC164665
Remote Similarity	0.68	NPC57279
Remote Similarity	0.6784	NPC326529
Remote Similarity	0.678	NPC282458
Remote Similarity	0.678	NPC78941
Remote Similarity	0.6772	NPC269827
Remote Similarity	0.6746	NPC326082
Remote Similarity	0.6746	NPC290959
Remote Similarity	0.6744	NPC319100
Remote Similarity	0.6744	NPC324198
Remote Similarity	0.671	NPC161659
Remote Similarity	0.671	NPC209525
Remote Similarity	0.6707	NPC239737
Remote Similarity	0.6687	NPC136349
Remote Similarity	0.6667	NPC180493
Remote Similarity	0.6646	NPC472833
Remote Similarity	0.6645	NPC296437
Remote Similarity	0.6627	NPC261595
Remote Similarity	0.6624	NPC314152
Remote Similarity	0.6603	NPC470266
Remote Similarity	0.6588	NPC321458
Remote Similarity	0.6588	NPC324033
Remote Similarity	0.6571	NPC312187
Remote Similarity	0.6571	NPC4837
Remote Similarity	0.6569	NPC18335
Remote Similarity	0.6566	NPC195140
Remote Similarity	0.6564	NPC328479
Remote Similarity	0.6564	NPC472816
Remote Similarity	0.6554	NPC248007
Remote Similarity	0.6543	NPC150853
Remote Similarity	0.6527	NPC472832
Remote Similarity	0.6527	NPC18308
Remote Similarity	0.6519	NPC476528
Remote Similarity	0.6519	NPC476433
Remote Similarity	0.6486	NPC109322
Remote Similarity	0.6478	NPC476522
Remote Similarity	0.6478	NPC476013
Remote Similarity	0.6478	NPC217656
Remote Similarity	0.6478	NPC476520
Remote Similarity	0.6478	NPC474986
Remote Similarity	0.646	NPC476408
Remote Similarity	0.6438	NPC476521
Remote Similarity	0.6402	NPC5802
Remote Similarity	0.6386	NPC472834
Remote Similarity	0.6368	NPC157821
Remote Similarity	0.6364	NPC207633
Remote Similarity	0.6351	NPC139776
Remote Similarity	0.6349	NPC276373
Remote Similarity	0.6348	NPC473585
Remote Similarity	0.6335	NPC89139
Remote Similarity	0.6319	NPC244700
Remote Similarity	0.631	NPC93365
Remote Similarity	0.6307	NPC313897
Remote Similarity	0.6301	NPC68938
Remote Similarity	0.625	NPC52238
Remote Similarity	0.6234	NPC287876
Remote Similarity	0.6213	NPC313754
Remote Similarity	0.6213	NPC54320
Remote Similarity	0.6213	NPC311197
Remote Similarity	0.6209	NPC265111
Remote Similarity	0.6169	NPC14330
Remote Similarity	0.6145	NPC326694
Remote Similarity	0.6138	NPC256849
Remote Similarity	0.6099	NPC476099
Remote Similarity	0.6089	NPC164845
Remote Similarity	0.6081	NPC189314
Remote Similarity	0.6071	NPC476561
Remote Similarity	0.6062	NPC30326
Remote Similarity	0.6038	NPC320818
Remote Similarity	0.6037	NPC317746
Remote Similarity	0.6	NPC232408
Remote Similarity	0.6	NPC64705
Remote Similarity	0.5976	NPC211820
Remote Similarity	0.5976	NPC318590
Remote Similarity	0.5976	NPC251233
Remote Similarity	0.5951	NPC186619
Remote Similarity	0.5939	NPC274384
Remote Similarity	0.5939	NPC89147
Remote Similarity	0.5939	NPC177169
Remote Similarity	0.5894	NPC327579
Remote Similarity	0.5894	NPC252603
Remote Similarity	0.589	NPC167285
Remote Similarity	0.589	NPC47936
Remote Similarity	0.589	NPC226184
Remote Similarity	0.589	NPC76544
Remote Similarity	0.5882	NPC321052
Remote Similarity	0.5882	NPC313514
Remote Similarity	0.5839	NPC148385
Remote Similarity	0.5811	NPC303899
Remote Similarity	0.5795	NPC14590
Remote Similarity	0.5779	NPC5707
Remote Similarity	0.5764	NPC476562
Remote Similarity	0.5732	NPC470139
Remote Similarity	0.5724	NPC119133
Remote Similarity	0.5667	NPC313547
Remote Similarity	0.5658	NPC278549
Remote Similarity	0.5646	NPC75131

Drug Structure

NPD4240 OpenBabel08211704332D 36 37 0 0 0 0 0 0 0 0999 V2000 -4.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 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 -0.1887 -2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 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 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 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 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -4.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -3.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -2.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -4.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -5.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -5.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 29 1 0 0 0 0 9 22 2 0 0 0 0 9 23 1 0 0 0 0 10 24 2 0 0 0 0 10 25 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 12 31 1 0 0 0 0 12 33 1 0 0 0 0 13 29 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 18 31 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 28 34 2 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000060; DNC001135
DrugBank	DB00718
ChEMBL	CHEMBL922
IUPHAR/BPS
PharmaGKB	PA10005
KEGG Drug	D01655
PubChem CID	60871
ChEBI	31175
CAS Number	142340-99-6

Drug Properties

Molecular Weight	501.20
ALogP	1.8647
MLogP	2.12
XLogP	0.368
HDA	13
HBD	1
Rotatable Bonds	22
TPSA	176.79
RO5 Violation	2