NPASS drugs

Drug Information

Drug ID:	NPD8566
Drug Name:	5-Fluorouracil
Molecular Formula:	C4H3FN2O2
Canonical SMILES:	Oc1ncc(c(n1)O)F
Standard InCHI:	InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Standard InCHIKey:	GHASVSINZRGABV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8566

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	4076
0.1-0.2	22509
0.2-0.3	2910
0.3-0.4	1118
0.4-0.5	196
0.5-0.6	67
0.6-0.7	7
0.7-0.8	3
0.8-0.85	0
0.85-0.9	2
0.9-0.95	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC75844
High Similarity	0.91	NPC163105
High Similarity	0.8922	NPC27699
High Similarity	0.875	NPC329046
Intermediate Similarity	0.7255	NPC326364
Intermediate Similarity	0.7087	NPC321929
Intermediate Similarity	0.7054	NPC222061
Remote Similarity	0.6789	NPC476128
Remote Similarity	0.6667	NPC248627
Remote Similarity	0.664	NPC248007

Showing 1 to 10 of 23 entries

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Drug Structure

External Identifiers

TTD	DAP000829
DrugBank	DB00544
ChEMBL	CHEMBL185
IUPHAR/BPS	4789
PharmaGKB	PA128406956
KEGG Drug	D00584
PubChem CID	3385
ChEBI	46345
CAS Number	51-21-8

Drug Properties

Molecular Weight	130.02
ALogP	-0.4409
MLogP	1.35
XLogP	-0.503
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	66.24
RO5 Violation	0