NPASS drugs

Drug Information

Drug ID:	NPD9680
Drug Name:	Echothiophate Iodide
Molecular Formula:	C9H23NO3PS.HI
Canonical SMILES:	CCOP(=O)(SCC[N+](C)(C)C)OCC.[I-]
Standard InCHI:	"InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1"
Standard InCHIKey:	OVXQHPWHMXOFRD-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9680

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	169309
0.1-0.2	41368
0.2-0.3	858
0.3-0.4	190
0.4-0.5	11
0.5-0.6	0
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	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	0.9565	NPC612006
Remote Similarity	0.6154	NPC321454

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	256.11
ALogP	0.0511
MLogP	1.79
XLogP	0.484
HDA	3
HBD	0
Rotatable Bonds	13
TPSA	70.64
RO5 Violation	0