NPASS drugs

Drug Information

Drug ID:	NPD9469
Drug Name:	Riluzole
Molecular Formula:	C8H5F3N2OS
Canonical SMILES:	N=c1[nH]c2c(s1)cc(cc2)OC(F)(F)F
Standard InCHI:	InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
Standard InCHIKey:	FTALBRSUTCGOEG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9469

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	582
0.1-0.2	10390
0.2-0.3	3417
0.3-0.4	12460
0.4-0.5	3770
0.5-0.6	265
0.6-0.7	6
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	0.6667	NPC264782
Remote Similarity	0.6458	NPC226914
Remote Similarity	0.6286	NPC70201
Remote Similarity	0.6196	NPC476475
Remote Similarity	0.6056	NPC85482
Remote Similarity	0.6027	NPC76327
Remote Similarity	0.5989	NPC315498
Remote Similarity	0.5989	NPC230942
Remote Similarity	0.5988	NPC476462
Remote Similarity	0.5979	NPC188104
Remote Similarity	0.5943	NPC315257
Remote Similarity	0.5931	NPC328877
Remote Similarity	0.5917	NPC260601
Remote Similarity	0.589	NPC208022
Remote Similarity	0.5886	NPC315632
Remote Similarity	0.5862	NPC311660
Remote Similarity	0.586	NPC222592
Remote Similarity	0.586	NPC168486
Remote Similarity	0.5833	NPC70172
Remote Similarity	0.5822	NPC256838
Remote Similarity	0.5802	NPC471306
Remote Similarity	0.5802	NPC471321
Remote Similarity	0.5798	NPC176127
Remote Similarity	0.5756	NPC146370
Remote Similarity	0.5714	NPC222982
Remote Similarity	0.5705	NPC44836
Remote Similarity	0.5694	NPC317642
Remote Similarity	0.5689	NPC237227
Remote Similarity	0.5686	NPC322735
Remote Similarity	0.5682	NPC13397
Remote Similarity	0.568	NPC204156
Remote Similarity	0.568	NPC47986
Remote Similarity	0.5677	NPC206251
Remote Similarity	0.5677	NPC74382
Remote Similarity	0.5673	NPC168750
Remote Similarity	0.5671	NPC473987
Remote Similarity	0.5667	NPC285635
Remote Similarity	0.5663	NPC297584
Remote Similarity	0.565	NPC316756
Remote Similarity	0.5648	NPC224327
Remote Similarity	0.5648	NPC296527
Remote Similarity	0.5641	NPC79213
Remote Similarity	0.5629	NPC255721
Remote Similarity	0.5619	NPC76748
Remote Similarity	0.5619	NPC471593
Remote Similarity	0.5615	NPC473432
Remote Similarity	0.5608	NPC249662

Drug Structure

External Identifiers

TTD	DAP000527
DrugBank	DB00740
ChEMBL	CHEMBL744
IUPHAR/BPS	2326
PharmaGKB	PA451251
KEGG Drug	D00775
PubChem CID	5070
ChEBI	8863
CAS Number	1744-22-5

Drug Properties

Molecular Weight	234.01
ALogP	2.7169
MLogP	1.57
XLogP	3.09
HDA	2
HBD	2
Rotatable Bonds	5
TPSA	70.41
RO5 Violation	0