NPASS drugs

Drug Information

Drug ID:	NPD9607
Drug Name:	Ganciclovir
Molecular Formula:	C9H13N5O4
Canonical SMILES:	OCC(OCn1cnc2c1[nH]c(=N)nc2O)CO
Standard InCHI:	InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
Standard InCHIKey:	IRSCQMHQWWYFCW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9607

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	360
0.1-0.2	23986
0.2-0.3	4657
0.3-0.4	1540
0.4-0.5	163
0.5-0.6	72
0.6-0.7	69
0.7-0.8	26
0.8-0.85	13
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC327579
High Similarity	0.8862	NPC262926
High Similarity	0.879	NPC61198
High Similarity	0.8548	NPC324009
Intermediate Similarity	0.848	NPC319221
Intermediate Similarity	0.845	NPC186619
Intermediate Similarity	0.8321	NPC318590
Intermediate Similarity	0.8321	NPC211820
Intermediate Similarity	0.8321	NPC251233
Intermediate Similarity	0.8258	NPC317746
Intermediate Similarity	0.8258	NPC89147
Intermediate Similarity	0.8258	NPC177169
Intermediate Similarity	0.8258	NPC274384
Intermediate Similarity	0.8195	NPC232408
Intermediate Similarity	0.8195	NPC64705
Intermediate Similarity	0.8062	NPC320818
Intermediate Similarity	0.8053	NPC59314
Intermediate Similarity	0.7939	NPC30326
Intermediate Similarity	0.7913	NPC119133
Intermediate Similarity	0.7899	NPC313547
Intermediate Similarity	0.7815	NPC41958
Intermediate Similarity	0.7788	NPC293163
Intermediate Similarity	0.7704	NPC74306
Intermediate Similarity	0.7704	NPC315642
Intermediate Similarity	0.7586	NPC10466
Intermediate Similarity	0.7456	NPC320256
Intermediate Similarity	0.7415	NPC14590
Intermediate Similarity	0.7299	NPC317821
Intermediate Similarity	0.7258	NPC63433
Intermediate Similarity	0.7226	NPC129756
Intermediate Similarity	0.7214	NPC156461
Intermediate Similarity	0.7214	NPC107374
Intermediate Similarity	0.7214	NPC21448
Intermediate Similarity	0.7203	NPC150853
Intermediate Similarity	0.7163	NPC189068
Intermediate Similarity	0.7163	NPC164665
Intermediate Similarity	0.7153	NPC33996
Intermediate Similarity	0.7113	NPC269827
Intermediate Similarity	0.7113	NPC309832
Intermediate Similarity	0.7113	NPC219313
Intermediate Similarity	0.7071	NPC229974
Intermediate Similarity	0.705	NPC161659
Intermediate Similarity	0.705	NPC209525
Remote Similarity	0.6986	NPC321052
Remote Similarity	0.6959	NPC52238
Remote Similarity	0.695	NPC314152
Remote Similarity	0.6918	NPC211025
Remote Similarity	0.6918	NPC185991
Remote Similarity	0.6918	NPC85689
Remote Similarity	0.6913	NPC54320
Remote Similarity	0.6913	NPC311197
Remote Similarity	0.6913	NPC313754
Remote Similarity	0.6897	NPC136349
Remote Similarity	0.6871	NPC472816
Remote Similarity	0.6871	NPC321814
Remote Similarity	0.6828	NPC121222
Remote Similarity	0.6824	NPC212551
Remote Similarity	0.6824	NPC130586
Remote Similarity	0.6824	NPC164952
Remote Similarity	0.6824	NPC302778
Remote Similarity	0.68	NPC239737
Remote Similarity	0.6779	NPC174802
Remote Similarity	0.6757	NPC328479
Remote Similarity	0.6744	NPC240084
Remote Similarity	0.6735	NPC326694
Remote Similarity	0.6733	NPC224076
Remote Similarity	0.6689	NPC161224
Remote Similarity	0.6689	NPC226245
Remote Similarity	0.6689	NPC316618
Remote Similarity	0.6645	NPC195140
Remote Similarity	0.6644	NPC207633
Remote Similarity	0.6639	NPC476561
Remote Similarity	0.661	NPC51000
Remote Similarity	0.6603	NPC261595
Remote Similarity	0.6561	NPC321458
Remote Similarity	0.6561	NPC324033
Remote Similarity	0.6522	NPC287876
Remote Similarity	0.6519	NPC248007
Remote Similarity	0.6474	NPC323091
Remote Similarity	0.6449	NPC14330
Remote Similarity	0.6444	NPC109322
Remote Similarity	0.6433	NPC324484
Remote Similarity	0.6429	NPC57279
Remote Similarity	0.6406	NPC47936
Remote Similarity	0.64	NPC476099
Remote Similarity	0.6392	NPC325906
Remote Similarity	0.6364	NPC278549
Remote Similarity	0.6312	NPC290959
Remote Similarity	0.6304	NPC144223
Remote Similarity	0.6296	NPC139776
Remote Similarity	0.627	NPC476562
Remote Similarity	0.626	NPC327613
Remote Similarity	0.6258	NPC93365
Remote Similarity	0.622	NPC189261
Remote Similarity	0.617	NPC246193
Remote Similarity	0.6159	NPC313897
Remote Similarity	0.6159	NPC180493
Remote Similarity	0.6159	NPC326529
Remote Similarity	0.6154	NPC312187
Remote Similarity	0.6154	NPC4837
Remote Similarity	0.6142	NPC476564
Remote Similarity	0.6124	NPC75131
Remote Similarity	0.6121	NPC319100
Remote Similarity	0.6121	NPC324198
Remote Similarity	0.6111	NPC273327
Remote Similarity	0.6111	NPC326082
Remote Similarity	0.6056	NPC104011
Remote Similarity	0.6032	NPC87981
Remote Similarity	0.6032	NPC174114
Remote Similarity	0.6015	NPC199790
Remote Similarity	0.6014	NPC5707
Remote Similarity	0.6	NPC290449
Remote Similarity	0.5988	NPC313514
Remote Similarity	0.594	NPC256849
Remote Similarity	0.5933	NPC8590
Remote Similarity	0.5912	NPC252603
Remote Similarity	0.5891	NPC18335
Remote Similarity	0.5852	NPC148385
Remote Similarity	0.5845	NPC180462
Remote Similarity	0.5821	NPC303899
Remote Similarity	0.5814	NPC24589
Remote Similarity	0.5805	NPC282458
Remote Similarity	0.5805	NPC78941
Remote Similarity	0.576	NPC9639
Remote Similarity	0.5752	NPC174020
Remote Similarity	0.5725	NPC158847
Remote Similarity	0.5689	NPC222174
Remote Similarity	0.5659	NPC326248
Remote Similarity	0.5659	NPC187191
Remote Similarity	0.5606	NPC155498
Remote Similarity	0.56	NPC470141

Drug Structure

NPD9607 OpenBabel08211713452D 23 24 0 0 0 0 0 0 0 0999 V2000 3.6102 4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 4.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 3.9543 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 1.7321 1.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 2.6831 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 3.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 5.6485 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 2.3230 3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 3.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 5.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 4 18 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 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000645
DrugBank	DB01004
ChEMBL	CHEMBL182
IUPHAR/BPS
PharmaGKB	PA449733
KEGG Drug	D00333
PubChem CID	3454
ChEBI	465284
CAS Number	82410-32-0

Drug Properties

Molecular Weight	255.10
ALogP	-1.7692
MLogP	1.46
XLogP	-1.693
HDA	9
HBD	5
Rotatable Bonds	8
TPSA	135.98
RO5 Violation	0