NPASS drugs

Drug Information

Drug ID:	NPD3696
Drug Name:	Tenofovir Disoproxil
Molecular Formula:	C19H30N5O10P
Canonical SMILES:	C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
Standard InCHI:	InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1
Standard InCHIKey:	JFVZFKDSXNQEJW-CQSZACIVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3696

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	500
0.1-0.2	24541
0.2-0.3	3585
0.3-0.4	1946
0.4-0.5	145
0.5-0.6	58
0.6-0.7	75
0.7-0.8	40
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	0.7806	NPC323091
Intermediate Similarity	0.7697	NPC174802
Intermediate Similarity	0.7632	NPC164952
Intermediate Similarity	0.7632	NPC130586
Intermediate Similarity	0.7616	NPC85689
Intermediate Similarity	0.7616	NPC185991
Intermediate Similarity	0.7616	NPC161224
Intermediate Similarity	0.7616	NPC211025
Intermediate Similarity	0.7597	NPC226245
Intermediate Similarity	0.7566	NPC321814
Intermediate Similarity	0.7533	NPC121222
Intermediate Similarity	0.7516	NPC302778
Intermediate Similarity	0.7516	NPC212551
Intermediate Similarity	0.7484	NPC316618
Intermediate Similarity	0.7419	NPC224076
Intermediate Similarity	0.7415	NPC317821
Intermediate Similarity	0.7351	NPC309832
Intermediate Similarity	0.7347	NPC129756
Intermediate Similarity	0.7285	NPC189068
Intermediate Similarity	0.7266	NPC87981
Intermediate Similarity	0.7266	NPC174114
Intermediate Similarity	0.7237	NPC219313
Intermediate Similarity	0.7219	NPC156461
Intermediate Similarity	0.7219	NPC107374
Intermediate Similarity	0.7219	NPC21448
Intermediate Similarity	0.72	NPC229974
Intermediate Similarity	0.7171	NPC164665
Intermediate Similarity	0.7169	NPC189261
Intermediate Similarity	0.7162	NPC33996
Intermediate Similarity	0.7124	NPC269827
Intermediate Similarity	0.7108	NPC326529
Intermediate Similarity	0.7099	NPC476564
Intermediate Similarity	0.7073	NPC326082
Intermediate Similarity	0.7067	NPC161659
Intermediate Similarity	0.7067	NPC209525
Intermediate Similarity	0.7066	NPC319100
Intermediate Similarity	0.7066	NPC324198
Intermediate Similarity	0.7034	NPC104011
Intermediate Similarity	0.7034	NPC246193
Intermediate Similarity	0.7032	NPC136349
Remote Similarity	0.6974	NPC314152
Remote Similarity	0.6951	NPC325906
Remote Similarity	0.6951	NPC261595
Remote Similarity	0.6937	NPC239737
Remote Similarity	0.6919	NPC24589
Remote Similarity	0.6909	NPC321458
Remote Similarity	0.6909	NPC324033
Remote Similarity	0.6899	NPC328479
Remote Similarity	0.6899	NPC472816
Remote Similarity	0.6894	NPC195140
Remote Similarity	0.689	NPC324484
Remote Similarity	0.6879	NPC150853
Remote Similarity	0.6824	NPC57279
Remote Similarity	0.68	NPC282458
Remote Similarity	0.68	NPC78941
Remote Similarity	0.6766	NPC290959
Remote Similarity	0.6716	NPC18335
Remote Similarity	0.6715	NPC312187
Remote Similarity	0.6715	NPC4837
Remote Similarity	0.669	NPC248007
Remote Similarity	0.6687	NPC207633
Remote Similarity	0.6564	NPC52238
Remote Similarity	0.6524	NPC313754
Remote Similarity	0.6524	NPC93365
Remote Similarity	0.6524	NPC311197
Remote Similarity	0.6524	NPC54320
Remote Similarity	0.6483	NPC139776
Remote Similarity	0.6463	NPC180493
Remote Similarity	0.6452	NPC296437
Remote Similarity	0.6434	NPC68938
Remote Similarity	0.6416	NPC313897
Remote Similarity	0.641	NPC470266
Remote Similarity	0.6395	NPC109322
Remote Similarity	0.6387	NPC30326
Remote Similarity	0.6364	NPC320818
Remote Similarity	0.6364	NPC472833
Remote Similarity	0.6358	NPC287876
Remote Similarity	0.6352	NPC317746
Remote Similarity	0.633	NPC5802
Remote Similarity	0.6329	NPC476433
Remote Similarity	0.6329	NPC476528
Remote Similarity	0.6312	NPC64705
Remote Similarity	0.6312	NPC232408
Remote Similarity	0.6303	NPC472834
Remote Similarity	0.6296	NPC157821
Remote Similarity	0.6291	NPC14330
Remote Similarity	0.6289	NPC476520
Remote Similarity	0.6289	NPC476522
Remote Similarity	0.6289	NPC217656
Remote Similarity	0.6289	NPC318590
Remote Similarity	0.6289	NPC474986
Remote Similarity	0.6289	NPC211820
Remote Similarity	0.6289	NPC251233
Remote Similarity	0.6289	NPC476013
Remote Similarity	0.6277	NPC276373
Remote Similarity	0.6273	NPC476408
Remote Similarity	0.6266	NPC186619
Remote Similarity	0.6258	NPC326694
Remote Similarity	0.625	NPC274384
Remote Similarity	0.625	NPC177169
Remote Similarity	0.625	NPC89147
Remote Similarity	0.625	NPC476521
Remote Similarity	0.625	NPC472832
Remote Similarity	0.625	NPC18308
Remote Similarity	0.6233	NPC327579
Remote Similarity	0.6232	NPC476099
Remote Similarity	0.6207	NPC189314
Remote Similarity	0.6204	NPC476561
Remote Similarity	0.618	NPC473585
Remote Similarity	0.6149	NPC89139
Remote Similarity	0.6135	NPC244700
Remote Similarity	0.6082	NPC14590
Remote Similarity	0.6066	NPC313514
Remote Similarity	0.6044	NPC265111
Remote Similarity	0.6042	NPC256849
Remote Similarity	0.5988	NPC321052
Remote Similarity	0.5922	NPC164845
Remote Similarity	0.5894	NPC5707
Remote Similarity	0.5887	NPC476562
Remote Similarity	0.5886	NPC262926
Remote Similarity	0.5849	NPC61198
Remote Similarity	0.5845	NPC119133
Remote Similarity	0.58	NPC252603
Remote Similarity	0.5793	NPC47936
Remote Similarity	0.5782	NPC313547
Remote Similarity	0.5743	NPC148385
Remote Similarity	0.5714	NPC303899
Remote Similarity	0.5706	NPC226184
Remote Similarity	0.5706	NPC167285
Remote Similarity	0.5706	NPC76544
Remote Similarity	0.566	NPC324009
Remote Similarity	0.5636	NPC74306
Remote Similarity	0.5636	NPC315642
Remote Similarity	0.5625	NPC319221
Remote Similarity	0.5608	NPC41958

Drug Structure

NPD3696 OpenBabel08211703112D 37 38 0 0 1 0 0 0 0 0999 V2000 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 -3.0000 1.7321 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 -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 1.5000 -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 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 2 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 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 -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 4.0000 -0.0000 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 0.0000 1.0000 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 -1.5000 0.8660 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 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 -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 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 21 2 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 8 24 1 0 0 0 0 9 28 1 0 0 0 0 9 31 1 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 11 35 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 5 1 1 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 18 33 1 0 0 0 0 19 26 2 0 0 0 0 19 29 1 0 0 0 0 19 34 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 27 35 2 0 0 0 0 31 35 1 0 0 0 0 32 35 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	519.17
ALogP	-0.0524
MLogP	1.79
XLogP	1.442
HDA	15
HBD	1
Rotatable Bonds	23
TPSA	195.25
RO5 Violation	2