NPASS drugs

Drug Information

Drug ID:	NPD8189
Drug Name:	Pyruvic acid
Molecular Formula:	C3H4O3
Canonical SMILES:	OC(=O)C(=O)C
Standard InCHI:	"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)"
Standard InCHIKey:	LCTONWCANYUPML-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD8189

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	170397
0.1-0.2	35861
0.2-0.3	4424
0.3-0.4	770
0.4-0.5	202
0.5-0.6	33
0.6-0.7	18
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC611729
Intermediate Similarity	0.7857	NPC601830
Intermediate Similarity	0.7857	NPC307027
Remote Similarity	0.6875	NPC206169
Remote Similarity	0.6875	NPC127142
Remote Similarity	0.6875	NPC490000
Remote Similarity	0.6471	NPC317945
Remote Similarity	0.6471	NPC322364
Remote Similarity	0.6471	NPC38930
Remote Similarity	0.6471	NPC491297
Remote Similarity	0.6471	NPC577383
Remote Similarity	0.625	NPC329533
Remote Similarity	0.625	NPC319786
Remote Similarity	0.625	NPC313257
Remote Similarity	0.625	NPC1037
Remote Similarity	0.625	NPC611789
Remote Similarity	0.6154	NPC230726
Remote Similarity	0.6154	NPC181153
Remote Similarity	0.6154	NPC307812
Remote Similarity	0.6154	NPC607934
Remote Similarity	0.6154	NPC607329
Remote Similarity	0.5882	NPC328280
Remote Similarity	0.5882	NPC570462
Remote Similarity	0.5833	NPC68873
Remote Similarity	0.5789	NPC109026
Remote Similarity	0.5789	NPC326551
Remote Similarity	0.5789	NPC491298
Remote Similarity	0.5714	NPC230597
Remote Similarity	0.5714	NPC601802
Remote Similarity	0.5714	NPC328569
Remote Similarity	0.5714	NPC101
Remote Similarity	0.5714	NPC604184
Remote Similarity	0.5714	NPC611580
Remote Similarity	0.5714	NPC601958
Remote Similarity	0.5625	NPC320266
Remote Similarity	0.5625	NPC610180
Remote Similarity	0.5625	NPC316584
Remote Similarity	0.5556	NPC313580
Remote Similarity	0.55	NPC233866
Remote Similarity	0.5333	NPC9294
Remote Similarity	0.5333	NPC307739
Remote Similarity	0.5333	NPC116709
Remote Similarity	0.5333	NPC76217
Remote Similarity	0.5333	NPC212144
Remote Similarity	0.5333	NPC21290
Remote Similarity	0.5333	NPC272614
Remote Similarity	0.5333	NPC7208
Remote Similarity	0.5333	NPC178595
Remote Similarity	0.5333	NPC605942
Remote Similarity	0.5333	NPC607709
Remote Similarity	0.5333	NPC609616
Remote Similarity	0.5333	NPC611841
Remote Similarity	0.5294	NPC607828
Remote Similarity	0.5263	NPC216706

Drug Structure

External Identifiers

TTD	DAP000543
DrugBank	DB00119
ChEMBL	CHEMBL1162144
IUPHAR/BPS
PharmaGKB	PA164778686
KEGG Drug
PubChem CID	1060
ChEBI	32816
CAS Number	127-17-3

Drug Properties

Molecular Weight	88.02
ALogP	-0.4937
MLogP	1.46
XLogP	-0.426
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	54.37
RO5 Violation	0