NPASS drugs

Drug Information

Drug ID:	NPD9556
Drug Name:	Floxuridine
Molecular Formula:	C9H11FN2O5
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(nc1=O)O
Standard InCHI:	InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Standard InCHIKey:	ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9556

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	44
0.1-0.2	6787
0.2-0.3	19751
0.3-0.4	3710
0.4-0.5	510
0.5-0.6	42
0.6-0.7	15
0.7-0.8	10
0.8-0.85	13
0.85-0.9	5
0.9-0.95	3
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	0.9231	NPC106780
High Similarity	0.9114	NPC112842
High Similarity	0.9114	NPC71339
High Similarity	0.8889	NPC43246
High Similarity	0.8889	NPC89051
High Similarity	0.878	NPC163352
High Similarity	0.878	NPC210456
High Similarity	0.8571	NPC171116
Intermediate Similarity	0.8471	NPC324390
Intermediate Similarity	0.8372	NPC322594

Showing 1 to 10 of 49 entries

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Drug Structure

External Identifiers

TTD	DNAP001650; DAP001245
DrugBank	DB00322
ChEMBL	CHEMBL917
IUPHAR/BPS	4801
PharmaGKB	PA449652
KEGG Drug	D04197
PubChem CID	5790
ChEBI	60761
CAS Number	50-91-9

Drug Properties

Molecular Weight	246.07
ALogP	-2.3073
MLogP	1.57
XLogP	-1.065
HDA	7
HBD	3
Rotatable Bonds	6
TPSA	102.59
RO5 Violation	0