NPASS drugs

Drug Information

Drug ID:	NPD9545
Drug Name:	Ethylparaben
Molecular Formula:	C9H10O3
Canonical SMILES:	CCOC(=O)c1ccc(cc1)O
Standard InCHI:	InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
Standard InCHIKey:	NUVBSKCKDOMJSU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9545

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	163
0.1-0.2	885
0.2-0.3	2386
0.3-0.4	5508
0.4-0.5	7912
0.5-0.6	3116
0.6-0.7	7176
0.7-0.8	3493
0.8-0.85	199
0.85-0.9	34
0.9-0.95	15
0.95-1	3

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC94298
High Similarity	1.0	NPC27633
High Similarity	0.9818	NPC131192
High Similarity	0.9402	NPC184219
High Similarity	0.9397	NPC69403
High Similarity	0.9397	NPC291189
High Similarity	0.9386	NPC61779
High Similarity	0.9322	NPC49938
High Similarity	0.9244	NPC110211
High Similarity	0.9244	NPC204579

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	166.06
ALogP	-0.1987
MLogP	2.12
XLogP	1.814
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	46.53
RO5 Violation	0