NPASS drugs

Drug Information

Drug ID:	NPD8980
Drug Name:	Eflornithine
Molecular Formula:	C6H12F2N2O2
Canonical SMILES:	NCCCC(C(=O)O)(C(F)F)N
Standard InCHI:	"InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)"
Standard InCHIKey:	VLCYCQAOQCDTCN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8980

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	186108
0.1-0.2	23844
0.2-0.3	1597
0.3-0.4	171
0.4-0.5	17
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC608248
Remote Similarity	0.5588	NPC52883
Remote Similarity	0.52	NPC605233

Drug Structure

External Identifiers

TTD	DAP001349; DNC000542
DrugBank	DB06243
ChEMBL	CHEMBL830
IUPHAR/BPS	5176
PharmaGKB
KEGG Drug	D07883
PubChem CID	3009
ChEBI	41948
CAS Number	70052-12-9

Drug Properties

Molecular Weight	182.09
ALogP	-1.4415
MLogP	1.46
XLogP	-2.711
HDA	4
HBD	3
Rotatable Bonds	10
TPSA	89.34
RO5 Violation	0