NPASS drugs

Drug Information

Drug ID:	NPD928
Drug Name:	Nitazoxanide
Molecular Formula:	C12H9N3O5S
Canonical SMILES:	CC(=O)Oc1ccccc1C(=Nc1ncc(s1)N(=O)=O)O
Standard InCHI:	InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)
Standard InCHIKey:	YQNQNVDNTFHQSW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD928

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	271
0.1-0.2	3036
0.2-0.3	9995
0.3-0.4	4012
0.4-0.5	13081
0.5-0.6	492
0.6-0.7	3
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	0.6498	NPC257511
Remote Similarity	0.6376	NPC75498
Remote Similarity	0.6106	NPC242923
Remote Similarity	0.5991	NPC113369
Remote Similarity	0.5968	NPC41982
Remote Similarity	0.5947	NPC14877
Remote Similarity	0.5947	NPC145178
Remote Similarity	0.5947	NPC475350
Remote Similarity	0.5905	NPC12100
Remote Similarity	0.587	NPC251036
Remote Similarity	0.5864	NPC280638
Remote Similarity	0.5806	NPC206251
Remote Similarity	0.5806	NPC74382
Remote Similarity	0.5787	NPC308906
Remote Similarity	0.5776	NPC476287
Remote Similarity	0.5767	NPC161143
Remote Similarity	0.5748	NPC168486
Remote Similarity	0.5748	NPC249662
Remote Similarity	0.5748	NPC222592
Remote Similarity	0.574	NPC267928
Remote Similarity	0.5733	NPC121772
Remote Similarity	0.5729	NPC105541
Remote Similarity	0.5694	NPC475920
Remote Similarity	0.5685	NPC187145
Remote Similarity	0.5667	NPC24990
Remote Similarity	0.566	NPC274982
Remote Similarity	0.5648	NPC470474
Remote Similarity	0.5643	NPC153467
Remote Similarity	0.564	NPC477796
Remote Similarity	0.564	NPC477805
Remote Similarity	0.564	NPC477806
Remote Similarity	0.564	NPC477795
Remote Similarity	0.5639	NPC54537
Remote Similarity	0.5633	NPC210256
Remote Similarity	0.5611	NPC329961
Remote Similarity	0.5611	NPC134079
Remote Similarity	0.5611	NPC122427
Remote Similarity	0.5607	NPC17305
Remote Similarity	0.56	NPC83790
Remote Similarity	0.56	NPC128237

Drug Structure

NPD928 OpenBabel08201723452D 22 23 0 0 0 0 0 0 0 0999 V2000 0.9706 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -4.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 3 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001293
DrugBank	DB00507
ChEMBL	CHEMBL1401
IUPHAR/BPS
PharmaGKB	PA164754874
KEGG Drug	D02486
PubChem CID	41684
ChEBI	94807
CAS Number	55981-09-4

Drug Properties

Molecular Weight	307.03
ALogP	1.0879
MLogP	1.79
XLogP	2.721
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	143.16
RO5 Violation	0