NPASS drugs

Drug Information

Drug ID:	NPD228
Drug Name:	Eugenol
Molecular Formula:	C10H12O2
Canonical SMILES:	C=CCc1ccc(c(c1)OC)O
Standard InCHI:	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
Standard InCHIKey:	RRAFCDWBNXTKKO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD228

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	192
0.1-0.2	1240
0.2-0.3	3492
0.3-0.4	9922
0.4-0.5	2841
0.5-0.6	4014
0.6-0.7	6141
0.7-0.8	2390
0.8-0.85	385
0.85-0.9	208
0.9-0.95	53
0.95-1	12

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	NPC8547
High Similarity	1.0	NPC173746
High Similarity	1.0	NPC257124
High Similarity	1.0	NPC156840
High Similarity	0.9806	NPC246358
High Similarity	0.9806	NPC36108
High Similarity	0.9806	NPC7097
High Similarity	0.9806	NPC233731
High Similarity	0.9619	NPC195873
High Similarity	0.9619	NPC78918

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB09086
ChEMBL	CHEMBL42710
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	4917
CAS Number	97-53-0

Drug Properties

Molecular Weight	164.08
ALogP	0.5166
MLogP	2.34
XLogP	2.484
HDA	0
HBD	1
Rotatable Bonds	5
TPSA	29.46
RO5 Violation	0