NPASS drugs

Drug Information

Drug ID:	NPD456
Drug Name:	Flutamide
Molecular Formula:	C11H11F3N2O3
Canonical SMILES:	OC(=Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)C(C)C
Standard InCHI:	InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
Standard InCHIKey:	MKXKFYHWDHIYRV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD456

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	120
0.1-0.2	2628
0.2-0.3	12370
0.3-0.4	11500
0.4-0.5	3443
0.5-0.6	741
0.6-0.7	80
0.7-0.8	7
0.8-0.85	1
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
Intermediate Similarity	0.8	NPC78154
Intermediate Similarity	0.7434	NPC323726
Intermediate Similarity	0.7333	NPC15839
Intermediate Similarity	0.7297	NPC476483
Intermediate Similarity	0.7241	NPC178681
Intermediate Similarity	0.7154	NPC205652
Intermediate Similarity	0.7154	NPC470550
Intermediate Similarity	0.7143	NPC307456
Remote Similarity	0.6772	NPC147957
Remote Similarity	0.6721	NPC37584
Remote Similarity	0.6691	NPC475707
Remote Similarity	0.6607	NPC471638
Remote Similarity	0.6607	NPC262295
Remote Similarity	0.6571	NPC159589
Remote Similarity	0.6552	NPC471309
Remote Similarity	0.6549	NPC111233
Remote Similarity	0.6493	NPC317758
Remote Similarity	0.6491	NPC470877
Remote Similarity	0.6491	NPC173991
Remote Similarity	0.6466	NPC108800
Remote Similarity	0.6439	NPC317564
Remote Similarity	0.6435	NPC121872
Remote Similarity	0.6435	NPC92689
Remote Similarity	0.6435	NPC209764
Remote Similarity	0.6435	NPC141139
Remote Similarity	0.6435	NPC159178
Remote Similarity	0.6435	NPC78041
Remote Similarity	0.6435	NPC74936
Remote Similarity	0.6435	NPC471307
Remote Similarity	0.6423	NPC101372
Remote Similarity	0.6418	NPC283130
Remote Similarity	0.6418	NPC328683
Remote Similarity	0.6408	NPC159722
Remote Similarity	0.64	NPC164802
Remote Similarity	0.6377	NPC314431
Remote Similarity	0.6356	NPC161972
Remote Similarity	0.6356	NPC303045
Remote Similarity	0.6324	NPC325013
Remote Similarity	0.6324	NPC474926
Remote Similarity	0.6316	NPC473031
Remote Similarity	0.6303	NPC25565
Remote Similarity	0.6279	NPC296163
Remote Similarity	0.6279	NPC314141
Remote Similarity	0.6261	NPC30445
Remote Similarity	0.625	NPC473501
Remote Similarity	0.625	NPC475439
Remote Similarity	0.6239	NPC245259
Remote Similarity	0.6239	NPC226438
Remote Similarity	0.6232	NPC476950
Remote Similarity	0.6212	NPC192209
Remote Similarity	0.6187	NPC197680
Remote Similarity	0.6187	NPC259098
Remote Similarity	0.617	NPC476689
Remote Similarity	0.617	NPC476687
Remote Similarity	0.617	NPC476685
Remote Similarity	0.6165	NPC264580
Remote Similarity	0.6154	NPC187036
Remote Similarity	0.6154	NPC191444
Remote Similarity	0.6143	NPC226662
Remote Similarity	0.6143	NPC280807
Remote Similarity	0.6142	NPC302790
Remote Similarity	0.6121	NPC12429
Remote Similarity	0.6121	NPC297532
Remote Similarity	0.6115	NPC478079
Remote Similarity	0.6111	NPC301874
Remote Similarity	0.6103	NPC39818
Remote Similarity	0.6099	NPC316746
Remote Similarity	0.6096	NPC243162
Remote Similarity	0.6087	NPC205946
Remote Similarity	0.6084	NPC313352
Remote Similarity	0.6084	NPC184437
Remote Similarity	0.6071	NPC150863
Remote Similarity	0.6069	NPC166667
Remote Similarity	0.6068	NPC176858
Remote Similarity	0.6063	NPC76327
Remote Similarity	0.6063	NPC44836
Remote Similarity	0.6063	NPC172170
Remote Similarity	0.6061	NPC288232
Remote Similarity	0.6056	NPC313466
Remote Similarity	0.6054	NPC316202
Remote Similarity	0.6043	NPC314278
Remote Similarity	0.6032	NPC313362
Remote Similarity	0.6028	NPC187231
Remote Similarity	0.6019	NPC66775
Remote Similarity	0.6017	NPC316108
Remote Similarity	0.6016	NPC316435
Remote Similarity	0.6	NPC202613
Remote Similarity	0.6	NPC471317
Remote Similarity	0.5984	NPC311242
Remote Similarity	0.5983	NPC262393
Remote Similarity	0.5973	NPC314287
Remote Similarity	0.597	NPC313449
Remote Similarity	0.597	NPC148140
Remote Similarity	0.5969	NPC255721
Remote Similarity	0.5959	NPC122553
Remote Similarity	0.5952	NPC224610
Remote Similarity	0.5952	NPC88267
Remote Similarity	0.5952	NPC113326
Remote Similarity	0.5952	NPC194390
Remote Similarity	0.595	NPC58674
Remote Similarity	0.594	NPC222982
Remote Similarity	0.5938	NPC79618
Remote Similarity	0.5933	NPC190945
Remote Similarity	0.5931	NPC317872
Remote Similarity	0.5926	NPC81561
Remote Similarity	0.5923	NPC9336
Remote Similarity	0.592	NPC291610
Remote Similarity	0.5915	NPC472245
Remote Similarity	0.5882	NPC172128
Remote Similarity	0.5877	NPC14326
Remote Similarity	0.5874	NPC314473
Remote Similarity	0.5873	NPC474430
Remote Similarity	0.5873	NPC471310
Remote Similarity	0.5867	NPC277157
Remote Similarity	0.5859	NPC327481
Remote Similarity	0.5849	NPC477158
Remote Similarity	0.5845	NPC278451
Remote Similarity	0.5839	NPC314113
Remote Similarity	0.5828	NPC472103
Remote Similarity	0.5827	NPC2982
Remote Similarity	0.5827	NPC275467
Remote Similarity	0.5817	NPC254798
Remote Similarity	0.5812	NPC203076
Remote Similarity	0.5797	NPC215519
Remote Similarity	0.5789	NPC322735
Remote Similarity	0.5789	NPC470824
Remote Similarity	0.5781	NPC313810
Remote Similarity	0.5766	NPC162689
Remote Similarity	0.5766	NPC54102
Remote Similarity	0.576	NPC12730
Remote Similarity	0.576	NPC75496
Remote Similarity	0.5752	NPC259678
Remote Similarity	0.5752	NPC472100
Remote Similarity	0.5746	NPC329190
Remote Similarity	0.5743	NPC287358
Remote Similarity	0.5741	NPC271732
Remote Similarity	0.5727	NPC299134
Remote Similarity	0.5726	NPC3210
Remote Similarity	0.5724	NPC207428
Remote Similarity	0.5714	NPC41174
Remote Similarity	0.5714	NPC300299
Remote Similarity	0.5714	NPC325441
Remote Similarity	0.5705	NPC181527
Remote Similarity	0.5702	NPC192623
Remote Similarity	0.5693	NPC229353
Remote Similarity	0.5692	NPC434
Remote Similarity	0.5686	NPC242556
Remote Similarity	0.5685	NPC130655
Remote Similarity	0.5682	NPC329358
Remote Similarity	0.5676	NPC98976
Remote Similarity	0.5674	NPC290094
Remote Similarity	0.5672	NPC264782
Remote Similarity	0.5672	NPC57051
Remote Similarity	0.5664	NPC58827
Remote Similarity	0.5664	NPC72473
Remote Similarity	0.5664	NPC307437
Remote Similarity	0.566	NPC477156
Remote Similarity	0.566	NPC477157
Remote Similarity	0.5659	NPC143516
Remote Similarity	0.5656	NPC323164
Remote Similarity	0.5652	NPC291962
Remote Similarity	0.5652	NPC321869
Remote Similarity	0.5652	NPC177684
Remote Similarity	0.5649	NPC470579
Remote Similarity	0.5649	NPC314372
Remote Similarity	0.5649	NPC324445
Remote Similarity	0.5645	NPC471319
Remote Similarity	0.5645	NPC471320
Remote Similarity	0.5641	NPC37548
Remote Similarity	0.5641	NPC288445
Remote Similarity	0.5634	NPC472244
Remote Similarity	0.5634	NPC122718
Remote Similarity	0.5634	NPC470343
Remote Similarity	0.563	NPC198747
Remote Similarity	0.5625	NPC271642
Remote Similarity	0.5625	NPC164859
Remote Similarity	0.5621	NPC477890
Remote Similarity	0.5621	NPC190296
Remote Similarity	0.5621	NPC323798
Remote Similarity	0.5621	NPC314186
Remote Similarity	0.562	NPC258627
Remote Similarity	0.5615	NPC474973
Remote Similarity	0.5615	NPC474804
Remote Similarity	0.5615	NPC130898
Remote Similarity	0.5612	NPC258531
Remote Similarity	0.5612	NPC279385
Remote Similarity	0.5612	NPC179605
Remote Similarity	0.5612	NPC161956
Remote Similarity	0.5612	NPC130931
Remote Similarity	0.5612	NPC112373
Remote Similarity	0.5605	NPC475763
Remote Similarity	0.56	NPC33168

Drug Structure

External Identifiers

TTD	DAP000301
DrugBank	DB00499
ChEMBL	CHEMBL806
IUPHAR/BPS	6943
PharmaGKB	PA449685
KEGG Drug	D00586
PubChem CID	3397
ChEBI	5132
CAS Number	13311-84-7

Drug Properties

Molecular Weight	276.07
ALogP	2.4109
MLogP	1.79
XLogP	4.176
HDA	2
HBD	1
Rotatable Bonds	11
TPSA	75.73
RO5 Violation	0