NPASS drugs

Drug Information

Drug ID:	NPD8191
Drug Name:
Molecular Formula:	C3H4O4
Canonical SMILES:	[O-]C(=O)CC(=O)[O-]
Standard InCHI:	"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2"
Standard InCHIKey:	OFOBLEOULBTSOW-UHFFFAOYSA-L
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8191

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	204917
0.1-0.2	6174
0.2-0.3	531
0.3-0.4	85
0.4-0.5	24
0.5-0.6	0
0.6-0.7	2
0.7-0.8	0
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	NPC325390
Remote Similarity	0.6	NPC68874
Remote Similarity	0.6	NPC327795

Drug Structure

External Identifiers

TTD	DIB016325
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10313457
ChEBI
CAS Number

Drug Properties

Molecular Weight	102
ALogP	-1.8004
MLogP	1.35
XLogP	-1.261
HDA	4
HBD	0
Rotatable Bonds	4
TPSA	80.26
RO5 Violation	0