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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7374

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	10857
0.1-0.2	17368
0.2-0.3	2102
0.3-0.4	364
0.4-0.5	121
0.5-0.6	54
0.6-0.7	17
0.7-0.8	6
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	NPC149567
Intermediate Similarity	0.7647	NPC2724
Intermediate Similarity	0.7273	NPC114270
Intermediate Similarity	0.7273	NPC318912
Intermediate Similarity	0.7273	NPC157340
Intermediate Similarity	0.7273	NPC237965
Intermediate Similarity	0.7	NPC236761
Remote Similarity	0.6957	NPC317545
Remote Similarity	0.6957	NPC304786
Remote Similarity	0.6957	NPC140389
Remote Similarity	0.6957	NPC165122
Remote Similarity	0.6667	NPC329496
Remote Similarity	0.6667	NPC230452
Remote Similarity	0.6667	NPC128335
Remote Similarity	0.6667	NPC317724
Remote Similarity	0.65	NPC311000
Remote Similarity	0.65	NPC34153
Remote Similarity	0.64	NPC272307
Remote Similarity	0.64	NPC320326
Remote Similarity	0.6364	NPC219266
Remote Similarity	0.619	NPC163707
Remote Similarity	0.6154	NPC238135
Remote Similarity	0.6154	NPC33415
Remote Similarity	0.6154	NPC301586
Remote Similarity	0.5909	NPC294703
Remote Similarity	0.5909	NPC85721
Remote Similarity	0.5833	NPC87529
Remote Similarity	0.5833	NPC199270
Remote Similarity	0.5833	NPC314978
Remote Similarity	0.5833	NPC94144
Remote Similarity	0.5652	NPC299484
Remote Similarity	0.5652	NPC110344
Remote Similarity	0.5652	NPC88839
Remote Similarity	0.56	NPC88887
Remote Similarity	0.56	NPC213764
Remote Similarity	0.56	NPC82694

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
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