NPASS drugs

Drug Information

Drug ID:	NPD8188
Drug Name:	Propiolactone
Molecular Formula:	C3H4O2
Canonical SMILES:	C1COC1=O
Standard InCHI:	InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
Standard InCHIKey:	VEZXCJBBBCKRPI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8188

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	5890
0.1-0.2	19254
0.2-0.3	4868
0.3-0.4	615
0.4-0.5	175
0.5-0.6	67
0.6-0.7	17
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7667	NPC217218
Intermediate Similarity	0.7037	NPC41485
Intermediate Similarity	0.7037	NPC32280
Intermediate Similarity	0.7	NPC265882
Remote Similarity	0.6923	NPC8187
Remote Similarity	0.6897	NPC55956
Remote Similarity	0.6786	NPC166804
Remote Similarity	0.6667	NPC137050
Remote Similarity	0.6667	NPC110107
Remote Similarity	0.6552	NPC143211
Remote Similarity	0.6452	NPC302611
Remote Similarity	0.6429	NPC28246
Remote Similarity	0.6429	NPC3693
Remote Similarity	0.6333	NPC234005
Remote Similarity	0.6296	NPC23508
Remote Similarity	0.6296	NPC203105
Remote Similarity	0.6207	NPC3343
Remote Similarity	0.6207	NPC127134
Remote Similarity	0.6207	NPC201132
Remote Similarity	0.6129	NPC127696
Remote Similarity	0.6	NPC248233
Remote Similarity	0.5938	NPC5934
Remote Similarity	0.5938	NPC21374
Remote Similarity	0.5926	NPC181153
Remote Similarity	0.5806	NPC281943
Remote Similarity	0.5806	NPC317739
Remote Similarity	0.5806	NPC88135
Remote Similarity	0.5769	NPC237869
Remote Similarity	0.5769	NPC173862
Remote Similarity	0.5769	NPC37493
Remote Similarity	0.5758	NPC12904
Remote Similarity	0.5714	NPC208021
Remote Similarity	0.5714	NPC191084
Remote Similarity	0.5714	NPC168052
Remote Similarity	0.5714	NPC250870
Remote Similarity	0.5667	NPC211250
Remote Similarity	0.5625	NPC180423

Drug Structure

External Identifiers

TTD
DrugBank	DB09348
ChEMBL	CHEMBL1200627
IUPHAR/BPS
PharmaGKB
KEGG Drug	D05630
PubChem CID
ChEBI	49073
CAS Number	57-57-8

Drug Properties

Molecular Weight	72.02
ALogP	-0.0447
MLogP	1.57
XLogP	-0.139
HDA	2
HBD	0
Rotatable Bonds	0
TPSA	26.3
RO5 Violation	0