NPASS drugs

Drug Information

Drug ID:	NPD7368
Drug Name:
Molecular Formula:	C2H5NO2.Al
Canonical SMILES:	[O-]C(=O)CN.[Al+]
Standard InCHI:	"InChI=1S/C2H5NO2.Al/c3-1-2(4)5;/h1,3H2,(H,4,5);/q;+1/p-1"
Standard InCHIKey:	IUMLQYHEHQCRKW-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7368

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	202504
0.1-0.2	8223
0.2-0.3	861
0.3-0.4	117
0.4-0.5	29
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	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	0.5455	NPC68874
Remote Similarity	0.5455	NPC327795

Drug Structure

External Identifiers

TTD	DAP000798
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16683036
ChEBI
CAS Number

Drug Properties

Molecular Weight	74.02
ALogP	-1.8693
MLogP	1.35
XLogP	-3.831
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	66.15
RO5 Violation	0