NPASS drugs

Drug Information

Drug ID:	NPD8827
Drug Name:	Allopurinol
Molecular Formula:	C5H4N4O
Canonical SMILES:	Oc1ncnc2c1c[nH]n2
Standard InCHI:	InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
Standard InCHIKey:	OFCNXPDARWKPPY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8827

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	4141
0.1-0.2	22390
0.2-0.3	2590
0.3-0.4	1475
0.4-0.5	200
0.5-0.6	78
0.6-0.7	11
0.7-0.8	4
0.8-0.85	0
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	NPC321929
Intermediate Similarity	0.7468	NPC321393
Intermediate Similarity	0.746	NPC163105
Intermediate Similarity	0.7231	NPC329046
Intermediate Similarity	0.7087	NPC75844
Remote Similarity	0.6947	NPC27699
Remote Similarity	0.6853	NPC14330
Remote Similarity	0.6806	NPC287876
Remote Similarity	0.6458	NPC248007
Remote Similarity	0.6429	NPC68938
Remote Similarity	0.6376	NPC57279
Remote Similarity	0.625	NPC139776
Remote Similarity	0.6232	NPC4837
Remote Similarity	0.6232	NPC312187
Remote Similarity	0.6207	NPC5707
Remote Similarity	0.6133	NPC246193
Remote Similarity	0.5985	NPC18335
Remote Similarity	0.5897	NPC314646
Remote Similarity	0.587	NPC476564
Remote Similarity	0.586	NPC62151
Remote Similarity	0.5771	NPC222174
Remote Similarity	0.5769	NPC326364
Remote Similarity	0.5769	NPC327941
Remote Similarity	0.5766	NPC174114
Remote Similarity	0.5766	NPC87981
Remote Similarity	0.5714	NPC222061
Remote Similarity	0.5613	NPC104011

Drug Structure

External Identifiers

TTD	DAP000773
DrugBank	DB00437
ChEMBL	CHEMBL1467
IUPHAR/BPS	6795
PharmaGKB	PA448320
KEGG Drug	D00224
PubChem CID	2094
ChEBI	40279
CAS Number	315-30-0

Drug Properties

Molecular Weight	136.04
ALogP	-0.8807
MLogP	1.46
XLogP	-0.252
HDA	4
HBD	2
Rotatable Bonds	1
TPSA	74.69
RO5 Violation	0