NPASS drugs

Drug Information

Drug ID:	NPD8794
Drug Name:
Molecular Formula:	C5H11NO
Canonical SMILES:	CC(CC(=N)O)C
Standard InCHI:	InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
Standard InCHIKey:	SANOUVWGPVYVAV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8794

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	650
0.1-0.2	23026
0.2-0.3	6107
0.3-0.4	837
0.4-0.5	189
0.5-0.6	69
0.6-0.7	10
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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	0.9286	NPC254685
Intermediate Similarity	0.7812	NPC95174
Remote Similarity	0.6786	NPC85447
Remote Similarity	0.6757	NPC277333
Remote Similarity	0.6562	NPC61558
Remote Similarity	0.641	NPC28394
Remote Similarity	0.641	NPC31557
Remote Similarity	0.6129	NPC23071
Remote Similarity	0.6129	NPC256186
Remote Similarity	0.6111	NPC328698
Remote Similarity	0.6	NPC165568
Remote Similarity	0.6	NPC327250
Remote Similarity	0.587	NPC328378
Remote Similarity	0.5714	NPC321118
Remote Similarity	0.5714	NPC316889
Remote Similarity	0.5676	NPC145895
Remote Similarity	0.5667	NPC106054
Remote Similarity	0.5652	NPC87359
Remote Similarity	0.5652	NPC180402

Drug Structure

External Identifiers

TTD	DIB000447
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	101.08
ALogP	0.5261
MLogP	1.79
XLogP	1.656
HDA	2
HBD	2
Rotatable Bonds	5
TPSA	44.08
RO5 Violation	0