NPASS drugs

Drug Information

Drug ID:	NPD483
Drug Name:	Zileuton
Molecular Formula:	C11H12N2O2S
Canonical SMILES:	ON(C(c1cc2c(s1)cccc2)C)C(=N)O
Standard InCHI:	InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
Standard InCHIKey:	MWLSOWXNZPKENC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD483

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	161
0.1-0.2	3020
0.2-0.3	12631
0.3-0.4	11719
0.4-0.5	3010
0.5-0.6	329
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	0.6864	NPC471320
Remote Similarity	0.6864	NPC471319
Remote Similarity	0.678	NPC108339
Remote Similarity	0.6613	NPC469974
Remote Similarity	0.6522	NPC148231
Remote Similarity	0.6417	NPC469330
Remote Similarity	0.6417	NPC322040
Remote Similarity	0.6311	NPC317400
Remote Similarity	0.625	NPC12857
Remote Similarity	0.6161	NPC325662
Remote Similarity	0.6161	NPC98269
Remote Similarity	0.6126	NPC98976
Remote Similarity	0.6071	NPC271642
Remote Similarity	0.6069	NPC32858
Remote Similarity	0.6069	NPC194857
Remote Similarity	0.6068	NPC169016
Remote Similarity	0.6036	NPC299134
Remote Similarity	0.6027	NPC130655
Remote Similarity	0.6016	NPC300455
Remote Similarity	0.6	NPC321617
Remote Similarity	0.5983	NPC474088
Remote Similarity	0.5983	NPC119677
Remote Similarity	0.5946	NPC244738
Remote Similarity	0.5929	NPC139658
Remote Similarity	0.5917	NPC473031
Remote Similarity	0.5917	NPC471638
Remote Similarity	0.5902	NPC166487
Remote Similarity	0.5896	NPC181390
Remote Similarity	0.5893	NPC122327
Remote Similarity	0.5893	NPC113000
Remote Similarity	0.5893	NPC112609
Remote Similarity	0.5887	NPC7067
Remote Similarity	0.5854	NPC470926
Remote Similarity	0.5847	NPC104070
Remote Similarity	0.584	NPC329430
Remote Similarity	0.5839	NPC101139
Remote Similarity	0.5833	NPC258046
Remote Similarity	0.582	NPC470877
Remote Similarity	0.5812	NPC231986
Remote Similarity	0.5806	NPC473661
Remote Similarity	0.5772	NPC74936
Remote Similarity	0.5772	NPC159178
Remote Similarity	0.5772	NPC78041
Remote Similarity	0.5772	NPC209764
Remote Similarity	0.5772	NPC471307
Remote Similarity	0.5772	NPC141139
Remote Similarity	0.5772	NPC121872
Remote Similarity	0.5769	NPC474430
Remote Similarity	0.5766	NPC219246
Remote Similarity	0.5752	NPC468984
Remote Similarity	0.5745	NPC326232
Remote Similarity	0.5739	NPC290638
Remote Similarity	0.5726	NPC226438
Remote Similarity	0.5714	NPC303045
Remote Similarity	0.5714	NPC161972
Remote Similarity	0.5703	NPC120203
Remote Similarity	0.5678	NPC471376
Remote Similarity	0.5672	NPC164802
Remote Similarity	0.5669	NPC25565
Remote Similarity	0.5662	NPC475013
Remote Similarity	0.5645	NPC316108
Remote Similarity	0.5635	NPC471309
Remote Similarity	0.5625	NPC229235
Remote Similarity	0.5625	NPC311242
Remote Similarity	0.5625	NPC473501
Remote Similarity	0.5625	NPC475439
Remote Similarity	0.56	NPC245259

Drug Structure

External Identifiers

TTD	DAP000591; DNC010932
DrugBank	DB00744
ChEMBL	CHEMBL93
IUPHAR/BPS	5297
PharmaGKB	PA451955
KEGG Drug	D00414
PubChem CID	60490
ChEBI	10112
CAS Number	111406-87-2

Drug Properties

Molecular Weight	236.06
ALogP	0.0567
MLogP	2.12
XLogP	2.602
HDA	2
HBD	3
Rotatable Bonds	6
TPSA	95.79
RO5 Violation	0