NPASS drugs

Drug Information

Drug ID:	NPD9464
Drug Name:	echothiophate
Molecular Formula:	C8H21NO3PS
Canonical SMILES:	CCOP(=O)(SCC[N+](C)(C)C)OC
Standard InCHI:	"InChI=1S/C8H21NO3PS/c1-6-12-13(10,11-5)14-8-7-9(2,3)4/h6-8H2,1-5H3/q+1"
Standard InCHIKey:	LNRGVMGSJITNPJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9464

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	174695
0.1-0.2	36051
0.2-0.3	807
0.3-0.4	171
0.4-0.5	14
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
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
Intermediate Similarity	0.84	NPC612006
Remote Similarity	0.5926	NPC321454

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	9074
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	242.1
ALogP	-0.1993
MLogP	1.68
XLogP	0.061
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	70.64
RO5 Violation	0