NPASS drugs

Drug Information

Drug ID:	NPD8838
Drug Name:	Thioguanine
Molecular Formula:	C5H5N5S
Canonical SMILES:	N=c1nc(S)c2c([nH]1)[nH]cn2
Standard InCHI:	InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
Standard InCHIKey:	WYWHKKSPHMUBEB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8838

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	23971
0.1-0.2	4266
0.2-0.3	1903
0.3-0.4	516
0.4-0.5	111
0.5-0.6	82
0.6-0.7	26
0.7-0.8	13
0.8-0.85	1
0.85-0.9	0
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	NPC51000
Intermediate Similarity	0.82	NPC59314
Intermediate Similarity	0.79	NPC293163
Intermediate Similarity	0.7798	NPC189314
Intermediate Similarity	0.7767	NPC476099
Intermediate Similarity	0.7767	NPC18335
Intermediate Similarity	0.7593	NPC41958
Intermediate Similarity	0.75	NPC9639
Intermediate Similarity	0.7248	NPC312187
Intermediate Similarity	0.7248	NPC4837
Intermediate Similarity	0.7184	NPC320256
Intermediate Similarity	0.7168	NPC278549
Intermediate Similarity	0.7054	NPC313547
Intermediate Similarity	0.7018	NPC68938
Intermediate Similarity	0.7009	NPC111132
Remote Similarity	0.6991	NPC148385
Remote Similarity	0.6981	NPC87981
Remote Similarity	0.6981	NPC174114
Remote Similarity	0.6944	NPC476562
Remote Similarity	0.6881	NPC155498
Remote Similarity	0.6759	NPC476561
Remote Similarity	0.6752	NPC252603
Remote Similarity	0.6727	NPC119133
Remote Similarity	0.661	NPC327579
Remote Similarity	0.6609	NPC327613
Remote Similarity	0.6609	NPC199790
Remote Similarity	0.64	NPC14330
Remote Similarity	0.6396	NPC10466
Remote Similarity	0.6364	NPC187191
Remote Similarity	0.6364	NPC326248
Remote Similarity	0.6349	NPC287876
Remote Similarity	0.6349	NPC246193
Remote Similarity	0.6348	NPC47936
Remote Similarity	0.6339	NPC476564
Remote Similarity	0.6306	NPC273327
Remote Similarity	0.625	NPC57279
Remote Similarity	0.622	NPC104011
Remote Similarity	0.6162	NPC237936
Remote Similarity	0.6116	NPC158847
Remote Similarity	0.6034	NPC75131
Remote Similarity	0.6	NPC63433
Remote Similarity	0.5966	NPC256849
Remote Similarity	0.5952	NPC15566
Remote Similarity	0.5909	NPC262926
Remote Similarity	0.5902	NPC240084
Remote Similarity	0.5865	NPC61198
Remote Similarity	0.5859	NPC180462
Remote Similarity	0.5846	NPC243319
Remote Similarity	0.5839	NPC8590
Remote Similarity	0.5746	NPC320818
Remote Similarity	0.5741	NPC290449
Remote Similarity	0.5682	NPC25465
Remote Similarity	0.5682	NPC235501
Remote Similarity	0.5669	NPC5707
Remote Similarity	0.5652	NPC186619
Remote Similarity	0.5639	NPC324009
Remote Similarity	0.5607	NPC190949

Drug Structure

External Identifiers

TTD	DAP000194
DrugBank	DB00352
ChEMBL	CHEMBL727
IUPHAR/BPS	6845
PharmaGKB	PA451663
KEGG Drug	D06109
PubChem CID	2723601
ChEBI	9555
CAS Number	154-42-7

Drug Properties

Molecular Weight	167.03
ALogP	-0.4791
MLogP	1.35
XLogP	-0.081
HDA	5
HBD	3
Rotatable Bonds	1
TPSA	115.72
RO5 Violation	0