NPASS drugs

Drug Information

Drug ID:	NPD9558
Drug Name:	Doxifluridine
Molecular Formula:	C9H11FN2O5
Canonical SMILES:	C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(nc1=O)O
Standard InCHI:	"InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1"
Standard InCHIKey:	ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9558

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	107437
0.1-0.2	103403
0.2-0.3	832
0.3-0.4	54
0.4-0.5	12
0.5-0.6	1
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6154	NPC478862
Remote Similarity	0.5806	NPC317639

Drug Structure

External Identifiers

TTD	DNAP001503
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	18343
ChEBI
CAS Number

Drug Properties

Molecular Weight	246.07
ALogP	-2.03
MLogP	1.57
XLogP	-0.963
HDA	7
HBD	3
Rotatable Bonds	6
TPSA	102.59
RO5 Violation	0