NPASS drugs

Drug Information

Drug ID:	NPD9250
Drug Name:	Tavaborole
Molecular Formula:	C7H6BFO2
Canonical SMILES:	Fc1ccc2c(c1)COB2O
Standard InCHI:	InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
Standard InCHIKey:	LFQDNHWZDQTITF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9250

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	132
0.1-0.2	1644
0.2-0.3	4706
0.3-0.4	11475
0.4-0.5	9207
0.5-0.6	3045
0.6-0.7	634
0.7-0.8	46
0.8-0.85	1
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.825	NPC66655
Intermediate Similarity	0.7857	NPC117180
Intermediate Similarity	0.7765	NPC87299
Intermediate Similarity	0.7765	NPC329319
Intermediate Similarity	0.7765	NPC103326
Intermediate Similarity	0.7765	NPC99394
Intermediate Similarity	0.7765	NPC106313
Intermediate Similarity	0.7738	NPC328178
Intermediate Similarity	0.7674	NPC172984
Intermediate Similarity	0.7654	NPC108218

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB003811
DrugBank	DB09041
ChEMBL	CHEMBL443052
IUPHAR/BPS
PharmaGKB
KEGG Drug	D10169
PubChem CID
ChEBI	77942
CAS Number	174671-46-6

Drug Properties

Molecular Weight	152.04
ALogP	-0.1231
MLogP	1.79
XLogP	1.403
HDA	2
HBD	1
Rotatable Bonds	2
TPSA	29.46
RO5 Violation	0