NPASS drugs

Drug Information

Drug ID:	NPD8622
Drug Name:	VX-366
Molecular Formula:	C4H9NO
Canonical SMILES:	CC(C(=N)O)C
Standard InCHI:	"InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)"
Standard InCHIKey:	WFKAJVHLWXSISD-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8622

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	193306
0.1-0.2	17988
0.2-0.3	413
0.3-0.4	25
0.4-0.5	5
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
Intermediate Similarity	0.7778	NPC85447
Remote Similarity	0.6364	NPC25293

Drug Structure

External Identifiers

TTD	DIB009483
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	87.07
ALogP	0.6527
MLogP	1.68
XLogP	0.872
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	44.08
RO5 Violation	0