NPASS drugs

Drug Information

Drug ID:	NPD9606
Drug Name:	Ganciclovir Sodium
Molecular Formula:	C9H13N5O4.Na
Canonical SMILES:	OCC(OCn1cnc2c1[nH]c(=N)nc2[O-])CO.[Na+]
Standard InCHI:	InChI=1S/C9H13N5O4.Na/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);/q;+1/p-1
Standard InCHIKey:	JJICLMJFIKGAAU-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9606

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	350
0.1-0.2	24205
0.2-0.3	4479
0.3-0.4	1509
0.4-0.5	169
0.5-0.6	68
0.6-0.7	65
0.7-0.8	29
0.8-0.85	13
0.85-0.9	2
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	0.9908	NPC327579
High Similarity	0.878	NPC262926
High Similarity	0.871	NPC61198
Intermediate Similarity	0.8468	NPC324009
Intermediate Similarity	0.84	NPC319221
Intermediate Similarity	0.8372	NPC186619
Intermediate Similarity	0.8244	NPC318590
Intermediate Similarity	0.8244	NPC211820
Intermediate Similarity	0.8244	NPC251233
Intermediate Similarity	0.8182	NPC317746
Intermediate Similarity	0.8182	NPC274384
Intermediate Similarity	0.8182	NPC177169
Intermediate Similarity	0.8182	NPC89147
Intermediate Similarity	0.8125	NPC320818
Intermediate Similarity	0.812	NPC232408
Intermediate Similarity	0.812	NPC64705
Intermediate Similarity	0.7965	NPC59314
Intermediate Similarity	0.7863	NPC30326
Intermediate Similarity	0.7826	NPC119133
Intermediate Similarity	0.7815	NPC313547
Intermediate Similarity	0.7731	NPC41958
Intermediate Similarity	0.7699	NPC293163
Intermediate Similarity	0.763	NPC315642
Intermediate Similarity	0.763	NPC74306
Intermediate Similarity	0.75	NPC10466
Intermediate Similarity	0.7368	NPC320256
Intermediate Similarity	0.7353	NPC317821
Intermediate Similarity	0.7347	NPC14590
Intermediate Similarity	0.7279	NPC129756
Intermediate Similarity	0.7266	NPC21448
Intermediate Similarity	0.7266	NPC156461
Intermediate Similarity	0.7266	NPC107374
Intermediate Similarity	0.7214	NPC164665
Intermediate Similarity	0.7214	NPC189068
Intermediate Similarity	0.7206	NPC33996
Intermediate Similarity	0.7177	NPC63433
Intermediate Similarity	0.7163	NPC219313
Intermediate Similarity	0.7163	NPC309832
Intermediate Similarity	0.7163	NPC269827
Intermediate Similarity	0.7133	NPC150853
Intermediate Similarity	0.7122	NPC229974
Intermediate Similarity	0.7101	NPC209525
Intermediate Similarity	0.7101	NPC161659
Intermediate Similarity	0.7034	NPC321052
Intermediate Similarity	0.7	NPC314152
Remote Similarity	0.6966	NPC85689
Remote Similarity	0.6966	NPC211025
Remote Similarity	0.6966	NPC185991
Remote Similarity	0.6944	NPC136349
Remote Similarity	0.6918	NPC472816
Remote Similarity	0.6918	NPC321814
Remote Similarity	0.6892	NPC52238
Remote Similarity	0.6875	NPC121222
Remote Similarity	0.6871	NPC130586
Remote Similarity	0.6871	NPC164952
Remote Similarity	0.6871	NPC302778
Remote Similarity	0.6871	NPC212551
Remote Similarity	0.6846	NPC54320
Remote Similarity	0.6846	NPC311197
Remote Similarity	0.6846	NPC239737
Remote Similarity	0.6846	NPC313754
Remote Similarity	0.6824	NPC174802
Remote Similarity	0.6803	NPC328479
Remote Similarity	0.6781	NPC326694
Remote Similarity	0.6779	NPC224076
Remote Similarity	0.6735	NPC161224
Remote Similarity	0.6733	NPC226245
Remote Similarity	0.6733	NPC316618
Remote Similarity	0.6694	NPC476561
Remote Similarity	0.6689	NPC195140
Remote Similarity	0.6689	NPC207633
Remote Similarity	0.6667	NPC51000
Remote Similarity	0.6667	NPC240084
Remote Similarity	0.6538	NPC261595
Remote Similarity	0.6516	NPC323091
Remote Similarity	0.6497	NPC321458
Remote Similarity	0.6497	NPC324033
Remote Similarity	0.6493	NPC109322
Remote Similarity	0.6474	NPC324484
Remote Similarity	0.6457	NPC47936
Remote Similarity	0.6452	NPC476099
Remote Similarity	0.6449	NPC287876
Remote Similarity	0.6444	NPC248007
Remote Similarity	0.6433	NPC325906
Remote Similarity	0.6412	NPC278549
Remote Similarity	0.6377	NPC14330
Remote Similarity	0.6357	NPC57279
Remote Similarity	0.6352	NPC290959
Remote Similarity	0.632	NPC476562
Remote Similarity	0.6308	NPC327613
Remote Similarity	0.6299	NPC93365
Remote Similarity	0.6258	NPC189261
Remote Similarity	0.6232	NPC144223
Remote Similarity	0.6222	NPC139776
Remote Similarity	0.6214	NPC246193
Remote Similarity	0.6204	NPC180493
Remote Similarity	0.6202	NPC312187
Remote Similarity	0.6202	NPC4837
Remote Similarity	0.6196	NPC313897
Remote Similarity	0.6196	NPC326529
Remote Similarity	0.619	NPC476564
Remote Similarity	0.6172	NPC75131
Remote Similarity	0.616	NPC273327
Remote Similarity	0.6159	NPC319100
Remote Similarity	0.6159	NPC324198
Remote Similarity	0.6149	NPC326082
Remote Similarity	0.6099	NPC104011
Remote Similarity	0.608	NPC87981
Remote Similarity	0.608	NPC174114
Remote Similarity	0.6061	NPC199790
Remote Similarity	0.5985	NPC256849
Remote Similarity	0.5956	NPC252603
Remote Similarity	0.5942	NPC5707
Remote Similarity	0.5938	NPC18335
Remote Similarity	0.593	NPC313514
Remote Similarity	0.5917	NPC290449
Remote Similarity	0.5896	NPC148385
Remote Similarity	0.5887	NPC180462
Remote Similarity	0.5867	NPC8590
Remote Similarity	0.5865	NPC303899
Remote Similarity	0.5848	NPC24589
Remote Similarity	0.5838	NPC78941
Remote Similarity	0.5838	NPC282458
Remote Similarity	0.5806	NPC9639
Remote Similarity	0.5789	NPC174020
Remote Similarity	0.5766	NPC158847
Remote Similarity	0.5703	NPC326248
Remote Similarity	0.5703	NPC187191
Remote Similarity	0.5649	NPC155498
Remote Similarity	0.5638	NPC470141
Remote Similarity	0.5634	NPC15566
Remote Similarity	0.5629	NPC222174
Remote Similarity	0.5615	NPC111132

Drug Structure

NPD9606 OpenBabel08211713452D 23 23 0 0 0 0 0 0 0 0999 V2000 5.8422 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -5.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -4.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -6.6654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -5.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -2.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 -0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.8564 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5550 -3.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -2.8435 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -5.3564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4895 -2.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -0.5000 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 20 1 0 0 0 0 12 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 M CHG 2 17 -1 19 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	254.09
ALogP	-2.447
MLogP	1.46
XLogP	-1.693
HDA	9
HBD	4
Rotatable Bonds	8
TPSA	138.81
RO5 Violation	0