NPASS drugs

Drug Information

Drug ID:	NPD8565
Drug Name:
Molecular Formula:	C4H3FN2O
Canonical SMILES:	Fc1cnc(nc1)O
Standard InCHI:	InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
Standard InCHIKey:	HPABFFGQPLJKBP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8565

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	16369
0.1-0.2	11209
0.2-0.3	2170
0.3-0.4	857
0.4-0.5	210
0.5-0.6	60
0.6-0.7	8
0.7-0.8	4
0.8-0.85	2
0.85-0.9	1
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
High Similarity	0.8632	NPC75844
Intermediate Similarity	0.8333	NPC326364
Intermediate Similarity	0.8	NPC163105
Intermediate Similarity	0.7822	NPC222061
Intermediate Similarity	0.7732	NPC476128
Intermediate Similarity	0.7692	NPC329046
Intermediate Similarity	0.767	NPC27699
Remote Similarity	0.6379	NPC68938
Remote Similarity	0.6283	NPC4837
Remote Similarity	0.6283	NPC312187

Showing 1 to 10 of 23 entries

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Drug Structure

External Identifiers

TTD	DIB006959
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	101498
ChEBI
CAS Number

Drug Properties

Molecular Weight	114.02
ALogP	0.0194
MLogP	1.46
XLogP	-0.04
HDA	2
HBD	1
Rotatable Bonds	2
TPSA	46.01
RO5 Violation	0