NPASS drugs

Drug Information

Drug ID:	NPD8946
Drug Name:	Fluciclovine
Molecular Formula:	C6H10FNO2
Canonical SMILES:	OC(=O)[C@]1(N)C[C@](C1)(C)F
Standard InCHI:	"InChI=1S/C6H10FNO2/c1-5(7)2-6(8,3-5)4(9)10/h2-3,8H2,1H3,(H,9,10)/t5-,6-"
Standard InCHIKey:	ILMJJAKSEOUEPX-IZLXSQMJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8946

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	167110
0.1-0.2	40724
0.2-0.3	3442
0.3-0.4	385
0.4-0.5	75
0.5-0.6	2
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	0.619	NPC605233
Remote Similarity	0.5417	NPC603299
Remote Similarity	0.5238	NPC9294

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	147.07
ALogP	-0.5155
MLogP	1.68
XLogP	-2.157
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	63.32
RO5 Violation	0