NPASS drugs

Drug Information

Drug ID:	NPD9085
Drug Name:	Nitrofurazone
Molecular Formula:	C6H6N4O4
Canonical SMILES:	OC(=N)N/N=C/c1ccc(o1)N(=O)=O
Standard InCHI:	InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+
Standard InCHIKey:	IAIWVQXQOWNYOU-FPYGCLRLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9085

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	464
0.1-0.2	6630
0.2-0.3	6619
0.3-0.4	10663
0.4-0.5	6355
0.5-0.6	157
0.6-0.7	2
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 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
Remote Similarity	0.6229	NPC320751
Remote Similarity	0.6059	NPC325857
Remote Similarity	0.5868	NPC208022
Remote Similarity	0.5833	NPC233791
Remote Similarity	0.5833	NPC297584
Remote Similarity	0.5784	NPC471652
Remote Similarity	0.5775	NPC471648
Remote Similarity	0.5767	NPC286195
Remote Similarity	0.5756	NPC471653
Remote Similarity	0.5753	NPC146316
Remote Similarity	0.5739	NPC471646
Remote Similarity	0.5739	NPC471647
Remote Similarity	0.5667	NPC217226
Remote Similarity	0.5648	NPC288305
Remote Similarity	0.5647	NPC91615
Remote Similarity	0.5621	NPC477645
Remote Similarity	0.5613	NPC209111
Remote Similarity	0.56	NPC156768

Drug Structure

External Identifiers

TTD	DIB002331
DrugBank	DB00336
ChEMBL	CHEMBL869
IUPHAR/BPS
PharmaGKB	PA164754877
KEGG Drug	D00862
PubChem CID
ChEBI
CAS Number	59-87-0

Drug Properties

Molecular Weight	198.04
ALogP	0.3973
MLogP	1.24
XLogP	2.304
HDA	4
HBD	3
Rotatable Bonds	6
TPSA	124.75
RO5 Violation	0