NPASS drugs

Drug Information

Drug ID:	NPD9557
Drug Name:
Molecular Formula:	C9H11FN2O5
Canonical SMILES:	OCC1OC(C(C1O)F)n1ccc(nc1=O)O
Standard InCHI:	InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)
Standard InCHIKey:	UIYWFOZZIZEEKJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9557

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	50
0.1-0.2	4852
0.2-0.3	21219
0.3-0.4	4134
0.4-0.5	545
0.5-0.6	44
0.6-0.7	12
0.7-0.8	17
0.8-0.85	4
0.85-0.9	10
0.9-0.95	2
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	0.9744	NPC106780
High Similarity	0.9383	NPC89051
High Similarity	0.9383	NPC43246
High Similarity	0.8941	NPC324390
High Similarity	0.8837	NPC322594
High Similarity	0.8837	NPC320249
High Similarity	0.8675	NPC112842
High Similarity	0.8675	NPC71339
High Similarity	0.8636	NPC36985
High Similarity	0.8636	NPC17892

Showing 1 to 10 of 47 entries

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Drug Structure

External Identifiers

TTD	DIB013133
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	352500
ChEBI
CAS Number

Drug Properties

Molecular Weight	246.07
ALogP	-1.6065
MLogP	1.57
XLogP	-1.037
HDA	7
HBD	3
Rotatable Bonds	6
TPSA	102.59
RO5 Violation	0