NPASS drugs

Drug Information

Drug ID:	NPD8852
Drug Name:	Pentaerythritol Tetranitrate
Molecular Formula:	C5H8N4O12
Canonical SMILES:	O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O
Standard InCHI:	InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2
Standard InCHIKey:	TZRXHJWUDPFEEY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8852

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	3362
0.1-0.2	23645
0.2-0.3	3461
0.3-0.4	367
0.4-0.5	50
0.5-0.6	3
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 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
Intermediate Similarity	0.7143	NPC84750
Remote Similarity	0.6667	NPC190117

Drug Structure

External Identifiers

TTD	DIB001456
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.01
ALogP	-0.3802
MLogP	0.25
XLogP	1.386
HDA	0
HBD	0
Rotatable Bonds	12
TPSA	220.2
RO5 Violation	1