NPASS drugs

Drug Information

Drug ID:	NPD9633
Drug Name:	Tenofovir
Molecular Formula:	C9H14N5O4P
Canonical SMILES:	C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O
Standard InCHI:	InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
Standard InCHIKey:	SGOIRFVFHAKUTI-ZCFIWIBFSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9633

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	428
0.1-0.2	25214
0.2-0.3	3095
0.3-0.4	1792
0.4-0.5	174
0.5-0.6	52
0.6-0.7	72
0.7-0.8	51
0.8-0.85	12
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	0.8156	NPC85689
Intermediate Similarity	0.8156	NPC185991
Intermediate Similarity	0.8156	NPC211025
Intermediate Similarity	0.8099	NPC321814
Intermediate Similarity	0.8088	NPC317821
Intermediate Similarity	0.8071	NPC121222
Intermediate Similarity	0.8042	NPC212551
Intermediate Similarity	0.8042	NPC302778
Intermediate Similarity	0.8042	NPC130586
Intermediate Similarity	0.8042	NPC164952
Intermediate Similarity	0.8015	NPC129756
Intermediate Similarity	0.8	NPC309832
Intermediate Similarity	0.7986	NPC174802
Intermediate Similarity	0.7931	NPC224076
Intermediate Similarity	0.7929	NPC189068
Intermediate Similarity	0.7902	NPC161224
Intermediate Similarity	0.7881	NPC174114
Intermediate Similarity	0.7881	NPC87981
Intermediate Similarity	0.7877	NPC226245
Intermediate Similarity	0.7877	NPC316618
Intermediate Similarity	0.7872	NPC219313
Intermediate Similarity	0.7857	NPC21448
Intermediate Similarity	0.7857	NPC107374
Intermediate Similarity	0.7857	NPC156461
Intermediate Similarity	0.7842	NPC229974
Intermediate Similarity	0.7833	NPC476564
Intermediate Similarity	0.781	NPC33996
Intermediate Similarity	0.7801	NPC164665
Intermediate Similarity	0.7746	NPC269827
Intermediate Similarity	0.7698	NPC209525
Intermediate Similarity	0.7698	NPC161659
Intermediate Similarity	0.7687	NPC104011
Intermediate Similarity	0.7639	NPC136349
Intermediate Similarity	0.7616	NPC323091
Intermediate Similarity	0.7589	NPC314152
Intermediate Similarity	0.7483	NPC472816
Intermediate Similarity	0.7466	NPC150853
Intermediate Similarity	0.7445	NPC57279
Intermediate Similarity	0.74	NPC239737
Intermediate Similarity	0.7381	NPC4837
Intermediate Similarity	0.7381	NPC312187
Intermediate Similarity	0.7365	NPC328479
Intermediate Similarity	0.7313	NPC248007
Intermediate Similarity	0.7299	NPC246193
Intermediate Similarity	0.7296	NPC189261
Intermediate Similarity	0.729	NPC261595
Intermediate Similarity	0.7258	NPC18335
Intermediate Similarity	0.7248	NPC207633
Intermediate Similarity	0.7244	NPC324033
Intermediate Similarity	0.7244	NPC321458
Intermediate Similarity	0.7237	NPC195140
Intermediate Similarity	0.7233	NPC326529
Intermediate Similarity	0.7197	NPC326082
Intermediate Similarity	0.7188	NPC324198
Intermediate Similarity	0.7188	NPC319100
Intermediate Similarity	0.7105	NPC52238
Intermediate Similarity	0.709	NPC139776
Intermediate Similarity	0.707	NPC325906
Intermediate Similarity	0.7059	NPC313754
Intermediate Similarity	0.7059	NPC54320
Intermediate Similarity	0.7059	NPC311197
Intermediate Similarity	0.7059	NPC93365
Intermediate Similarity	0.7006	NPC324484
Remote Similarity	0.6929	NPC287876
Remote Similarity	0.6923	NPC320818
Remote Similarity	0.6917	NPC68938
Remote Similarity	0.6875	NPC290959
Remote Similarity	0.6861	NPC109322
Remote Similarity	0.6857	NPC14330
Remote Similarity	0.6815	NPC327579
Remote Similarity	0.6712	NPC30326
Remote Similarity	0.6707	NPC313897
Remote Similarity	0.6693	NPC476561
Remote Similarity	0.6691	NPC180493
Remote Similarity	0.6689	NPC186619
Remote Similarity	0.6667	NPC274384
Remote Similarity	0.6667	NPC89147
Remote Similarity	0.6667	NPC189314
Remote Similarity	0.6667	NPC296437
Remote Similarity	0.6627	NPC24589
Remote Similarity	0.6622	NPC470266
Remote Similarity	0.6603	NPC472834
Remote Similarity	0.66	NPC318590
Remote Similarity	0.66	NPC251233
Remote Similarity	0.66	NPC211820
Remote Similarity	0.6589	NPC476099
Remote Similarity	0.6556	NPC177169
Remote Similarity	0.6556	NPC317746
Remote Similarity	0.6533	NPC476528
Remote Similarity	0.6533	NPC476433
Remote Similarity	0.6513	NPC64705
Remote Similarity	0.6513	NPC232408
Remote Similarity	0.6512	NPC282458
Remote Similarity	0.6512	NPC78941
Remote Similarity	0.649	NPC217656
Remote Similarity	0.649	NPC476520
Remote Similarity	0.649	NPC474986
Remote Similarity	0.649	NPC476013
Remote Similarity	0.649	NPC476522
Remote Similarity	0.6471	NPC476408
Remote Similarity	0.6456	NPC472833
Remote Similarity	0.6452	NPC326694
Remote Similarity	0.6447	NPC89139
Remote Similarity	0.6447	NPC476521
Remote Similarity	0.6429	NPC5707
Remote Similarity	0.6395	NPC262926
Remote Similarity	0.637	NPC256849
Remote Similarity	0.6369	NPC321052
Remote Similarity	0.6351	NPC61198
Remote Similarity	0.6336	NPC476562
Remote Similarity	0.6335	NPC18308
Remote Similarity	0.6335	NPC472832
Remote Similarity	0.6324	NPC313547
Remote Similarity	0.6323	NPC244700
Remote Similarity	0.6322	NPC313514
Remote Similarity	0.6288	NPC119133
Remote Similarity	0.6222	NPC47936
Remote Similarity	0.6159	NPC14590
Remote Similarity	0.6149	NPC324009
Remote Similarity	0.6131	NPC303899
Remote Similarity	0.6107	NPC319221
Remote Similarity	0.6099	NPC252603
Remote Similarity	0.6082	NPC164845
Remote Similarity	0.6069	NPC473585
Remote Similarity	0.6054	NPC5802
Remote Similarity	0.6043	NPC148385
Remote Similarity	0.6031	NPC293163
Remote Similarity	0.6023	NPC265111
Remote Similarity	0.6022	NPC157821
Remote Similarity	0.6015	NPC59314
Remote Similarity	0.6015	NPC10466
Remote Similarity	0.6014	NPC41958
Remote Similarity	0.6	NPC315642
Remote Similarity	0.6	NPC276373
Remote Similarity	0.6	NPC74306
Remote Similarity	0.5957	NPC278549
Remote Similarity	0.5956	NPC75131
Remote Similarity	0.5858	NPC33382
Remote Similarity	0.5824	NPC168702
Remote Similarity	0.5824	NPC125659
Remote Similarity	0.5816	NPC63433
Remote Similarity	0.5804	NPC158847
Remote Similarity	0.5769	NPC167285
Remote Similarity	0.5769	NPC76544
Remote Similarity	0.5769	NPC226184
Remote Similarity	0.5756	NPC222174
Remote Similarity	0.5687	NPC197068
Remote Similarity	0.5649	NPC51000
Remote Similarity	0.5637	NPC107160
Remote Similarity	0.5634	NPC199790
Remote Similarity	0.5631	NPC21461
Remote Similarity	0.563	NPC326248
Remote Similarity	0.563	NPC187191
Remote Similarity	0.5621	NPC321393

Drug Structure

NPD9633 OpenBabel08211713452D 23 24 0 0 1 0 0 0 0 0999 V2000 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 3.4071 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 1.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0388 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 1.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 0.8109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 3.0981 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 -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 6.4762 1.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 2.7161 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 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 3 12 1 0 0 0 0 4 13 2 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 1 1 6 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001430; DAP000700
DrugBank	DB00300
ChEMBL	CHEMBL483
IUPHAR/BPS
PharmaGKB	PA10204
KEGG Drug	D06074
PubChem CID	464205
ChEBI	63625
CAS Number	201341-05-1

Drug Properties

Molecular Weight	287.08
ALogP	-1.3846
MLogP	1.35
XLogP	-2.04
HDA	9
HBD	3
Rotatable Bonds	9
TPSA	146.19
RO5 Violation	0