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 level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	3379
0.1-0.2	22661
0.2-0.3	3895
0.3-0.4	709
0.4-0.5	183
0.5-0.6	53
0.6-0.7	6
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC254685
Intermediate Similarity	0.7742	NPC95174
Intermediate Similarity	0.7308	NPC85447
Intermediate Similarity	0.7	NPC61558
Remote Similarity	0.6667	NPC277333
Remote Similarity	0.6471	NPC328698
Remote Similarity	0.6429	NPC165568
Remote Similarity	0.6316	NPC327250
Remote Similarity	0.6316	NPC28394
Remote Similarity	0.6316	NPC31557
Remote Similarity	0.5862	NPC88839
Remote Similarity	0.5862	NPC318463
Remote Similarity	0.5862	NPC319972
Remote Similarity	0.5789	NPC25237
Remote Similarity	0.5758	NPC65940
Remote Similarity	0.5714	NPC313303
Remote Similarity	0.5667	NPC13890
Remote Similarity	0.5625	NPC199978

Drug Structure

External Identifiers

TTD	DIB009483
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
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