NPASS drugs

Drug Information

Drug ID:	NPD9709
Drug Name:	Tizanidine
Molecular Formula:	C9H8ClN5S
Canonical SMILES:	Clc1ccc2c(c1NC1=NCCN1)nsn2
Standard InCHI:	InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)
Standard InCHIKey:	XFYDIVBRZNQMJC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9709

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	2924
0.1-0.2	16974
0.2-0.3	6884
0.3-0.4	2201
0.4-0.5	1553
0.5-0.6	334
0.6-0.7	20
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	0.6855	NPC216159
Remote Similarity	0.6778	NPC471609
Remote Similarity	0.6757	NPC125416
Remote Similarity	0.6606	NPC42483
Remote Similarity	0.645	NPC114209
Remote Similarity	0.6364	NPC253687
Remote Similarity	0.6343	NPC300238
Remote Similarity	0.6289	NPC469949
Remote Similarity	0.6268	NPC317642
Remote Similarity	0.6235	NPC204141
Remote Similarity	0.6171	NPC476219
Remote Similarity	0.6171	NPC476297
Remote Similarity	0.6136	NPC476464
Remote Similarity	0.6124	NPC470204
Remote Similarity	0.6108	NPC125746
Remote Similarity	0.6089	NPC470203
Remote Similarity	0.608	NPC120070
Remote Similarity	0.6067	NPC477591
Remote Similarity	0.6039	NPC143156
Remote Similarity	0.6	NPC115611
Remote Similarity	0.5988	NPC75999
Remote Similarity	0.5973	NPC24060
Remote Similarity	0.5946	NPC314557
Remote Similarity	0.5944	NPC122141
Remote Similarity	0.5926	NPC47596
Remote Similarity	0.5906	NPC284635
Remote Similarity	0.5902	NPC49217
Remote Similarity	0.5882	NPC315715
Remote Similarity	0.5858	NPC325252
Remote Similarity	0.5858	NPC218268
Remote Similarity	0.5829	NPC317054
Remote Similarity	0.5829	NPC143872
Remote Similarity	0.5824	NPC225018
Remote Similarity	0.5799	NPC198988
Remote Similarity	0.5795	NPC469811
Remote Similarity	0.5792	NPC247987
Remote Similarity	0.5792	NPC317105
Remote Similarity	0.578	NPC476454
Remote Similarity	0.5779	NPC134657
Remote Similarity	0.5763	NPC321911
Remote Similarity	0.5763	NPC282531
Remote Similarity	0.5739	NPC63545
Remote Similarity	0.5737	NPC265710
Remote Similarity	0.5731	NPC105127
Remote Similarity	0.5729	NPC83381
Remote Similarity	0.5707	NPC314919
Remote Similarity	0.5707	NPC16659
Remote Similarity	0.5706	NPC201380
Remote Similarity	0.5706	NPC179787
Remote Similarity	0.5705	NPC314141
Remote Similarity	0.5684	NPC473380
Remote Similarity	0.5684	NPC240088
Remote Similarity	0.5677	NPC307191
Remote Similarity	0.5673	NPC96102
Remote Similarity	0.5667	NPC232798
Remote Similarity	0.5667	NPC325903
Remote Similarity	0.5665	NPC110126
Remote Similarity	0.5665	NPC88097
Remote Similarity	0.5657	NPC315617
Remote Similarity	0.5657	NPC316359
Remote Similarity	0.5655	NPC22079
Remote Similarity	0.5644	NPC41174
Remote Similarity	0.564	NPC84911
Remote Similarity	0.5621	NPC82295
Remote Similarity	0.5619	NPC108011

Drug Structure

External Identifiers

TTD	DAP000234
DrugBank	DB00697
ChEMBL	CHEMBL1079
IUPHAR/BPS	7308
PharmaGKB	PA451701
KEGG Drug
PubChem CID	5487
ChEBI	63629
CAS Number	51322-75-9

Drug Properties

Molecular Weight	253.02
ALogP	0.6644
MLogP	1.68
XLogP	1.563
HDA	5
HBD	2
Rotatable Bonds	3
TPSA	90.44
RO5 Violation	0