NPASS drugs

Drug Information

Drug ID:	NPD7374
Drug Name:	Ethylene Glycol
Molecular Formula:	C2H6O2
Canonical SMILES:	OCCO
Standard InCHI:	"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2"
Standard InCHIKey:	LYCAIKOWRPUZTN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7374

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	198562
0.1-0.2	12106
0.2-0.3	837
0.3-0.4	147
0.4-0.5	39
0.5-0.6	2
0.6-0.7	10
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC149567
High Similarity	1.0	NPC85721
Remote Similarity	0.6667	NPC167387
Remote Similarity	0.6667	NPC612034
Remote Similarity	0.625	NPC301586
Remote Similarity	0.625	NPC57078
Remote Similarity	0.625	NPC160772
Remote Similarity	0.625	NPC317060
Remote Similarity	0.625	NPC33415
Remote Similarity	0.625	NPC225709
Remote Similarity	0.625	NPC609617
Remote Similarity	0.625	NPC610192
Remote Similarity	0.5556	NPC324556
Remote Similarity	0.5556	NPC565245

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	62.04
ALogP	-0.8974
MLogP	1.46
XLogP	-1.208
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	40.46
RO5 Violation	0