NPASS drugs

Drug Information

Drug ID:	NPD2313
Drug Name:	mitoflaxone
Molecular Formula:	C17H12O4
Canonical SMILES:	OC(=O)Cc1cccc2c1oc(cc2=O)c1ccccc1
Standard InCHI:	InChI=1S/C17H12O4/c18-14-10-15(11-5-2-1-3-6-11)21-17-12(9-16(19)20)7-4-8-13(14)17/h1-8,10H,9H2,(H,19,20)
Standard InCHIKey:	TZZNWMJZDWYJAZ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2313

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	240
0.1-0.2	1199
0.2-0.3	2369
0.3-0.4	5237
0.4-0.5	7916
0.5-0.6	3123
0.6-0.7	5461
0.7-0.8	4902
0.8-0.85	422
0.85-0.9	20
0.9-0.95	1
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
High Similarity	0.9008	NPC287533
High Similarity	0.8968	NPC93730
High Similarity	0.8923	NPC7569
High Similarity	0.8871	NPC54243
High Similarity	0.8855	NPC141549
High Similarity	0.8846	NPC473019
High Similarity	0.879	NPC32298
High Similarity	0.8779	NPC278787
High Similarity	0.875	NPC193805
High Similarity	0.872	NPC35744
High Similarity	0.8692	NPC298884
High Similarity	0.8626	NPC125887
High Similarity	0.8582	NPC60389
High Similarity	0.8571	NPC201284
High Similarity	0.855	NPC22783
High Similarity	0.8516	NPC314329
High Similarity	0.8511	NPC469953
High Similarity	0.8511	NPC196137
High Similarity	0.8511	NPC1886
High Similarity	0.8507	NPC118253
High Similarity	0.85	NPC36181
Intermediate Similarity	0.8478	NPC473988
Intermediate Similarity	0.8462	NPC89630
Intermediate Similarity	0.8451	NPC470322
Intermediate Similarity	0.8451	NPC154217
Intermediate Similarity	0.8451	NPC211565
Intermediate Similarity	0.8451	NPC181388
Intermediate Similarity	0.845	NPC311219
Intermediate Similarity	0.844	NPC94794
Intermediate Similarity	0.844	NPC188632
Intermediate Similarity	0.844	NPC112791
Intermediate Similarity	0.844	NPC470296
Intermediate Similarity	0.844	NPC87609
Intermediate Similarity	0.844	NPC196459
Intermediate Similarity	0.8433	NPC137264
Intermediate Similarity	0.8421	NPC238309
Intermediate Similarity	0.8417	NPC473209
Intermediate Similarity	0.8406	NPC103001
Intermediate Similarity	0.8406	NPC332594
Intermediate Similarity	0.8403	NPC70764
Intermediate Similarity	0.8397	NPC2771
Intermediate Similarity	0.8397	NPC4164
Intermediate Similarity	0.8392	NPC180477
Intermediate Similarity	0.8392	NPC140120
Intermediate Similarity	0.838	NPC311741
Intermediate Similarity	0.838	NPC469935
Intermediate Similarity	0.838	NPC234629
Intermediate Similarity	0.838	NPC178627
Intermediate Similarity	0.8369	NPC473042
Intermediate Similarity	0.8359	NPC470092
Intermediate Similarity	0.8358	NPC39753
Intermediate Similarity	0.8358	NPC115998
Intermediate Similarity	0.8358	NPC86774
Intermediate Similarity	0.8358	NPC327457
Intermediate Similarity	0.8357	NPC235239
Intermediate Similarity	0.8357	NPC261227
Intermediate Similarity	0.8357	NPC270883
Intermediate Similarity	0.8357	NPC172986
Intermediate Similarity	0.8345	NPC18457
Intermediate Similarity	0.8345	NPC474735
Intermediate Similarity	0.8345	NPC201395
Intermediate Similarity	0.8333	NPC208303
Intermediate Similarity	0.8333	NPC161864
Intermediate Similarity	0.8333	NPC471542
Intermediate Similarity	0.8333	NPC472516
Intermediate Similarity	0.8322	NPC57470
Intermediate Similarity	0.8321	NPC298900
Intermediate Similarity	0.831	NPC212932
Intermediate Similarity	0.831	NPC190637
Intermediate Similarity	0.831	NPC24821
Intermediate Similarity	0.831	NPC293053
Intermediate Similarity	0.831	NPC9117
Intermediate Similarity	0.8309	NPC128216
Intermediate Similarity	0.8299	NPC477691
Intermediate Similarity	0.8298	NPC147688
Intermediate Similarity	0.8298	NPC205006
Intermediate Similarity	0.8298	NPC156590
Intermediate Similarity	0.8298	NPC118840
Intermediate Similarity	0.8298	NPC64908
Intermediate Similarity	0.8298	NPC103362
Intermediate Similarity	0.8298	NPC110969
Intermediate Similarity	0.8296	NPC301717
Intermediate Similarity	0.8288	NPC290671
Intermediate Similarity	0.8286	NPC53181
Intermediate Similarity	0.8286	NPC216978
Intermediate Similarity	0.8286	NPC18260
Intermediate Similarity	0.8286	NPC96565
Intermediate Similarity	0.8286	NPC78913
Intermediate Similarity	0.8286	NPC301217
Intermediate Similarity	0.8286	NPC136095
Intermediate Similarity	0.8286	NPC220062
Intermediate Similarity	0.8286	NPC183642
Intermediate Similarity	0.8286	NPC217186
Intermediate Similarity	0.8286	NPC55018
Intermediate Similarity	0.8286	NPC310370
Intermediate Similarity	0.8286	NPC303633
Intermediate Similarity	0.8284	NPC57552
Intermediate Similarity	0.8284	NPC197425
Intermediate Similarity	0.8276	NPC317492
Intermediate Similarity	0.8276	NPC469932
Intermediate Similarity	0.8273	NPC228661
Intermediate Similarity	0.8264	NPC297886
Intermediate Similarity	0.8264	NPC249942
Intermediate Similarity	0.8258	NPC224657
Intermediate Similarity	0.8252	NPC273538
Intermediate Similarity	0.8252	NPC216538
Intermediate Similarity	0.8252	NPC326500
Intermediate Similarity	0.8239	NPC226636
Intermediate Similarity	0.8239	NPC144499
Intermediate Similarity	0.8239	NPC11561
Intermediate Similarity	0.8239	NPC200694
Intermediate Similarity	0.8235	NPC474340
Intermediate Similarity	0.8235	NPC113006
Intermediate Similarity	0.8231	NPC477690
Intermediate Similarity	0.8227	NPC475680
Intermediate Similarity	0.8227	NPC101366
Intermediate Similarity	0.8227	NPC159275
Intermediate Similarity	0.8227	NPC145673
Intermediate Similarity	0.8227	NPC305355
Intermediate Similarity	0.8227	NPC241100
Intermediate Similarity	0.8227	NPC150522
Intermediate Similarity	0.8227	NPC124365
Intermediate Similarity	0.8227	NPC69769
Intermediate Similarity	0.8222	NPC109778
Intermediate Similarity	0.8222	NPC2989
Intermediate Similarity	0.8219	NPC120105
Intermediate Similarity	0.8219	NPC295036
Intermediate Similarity	0.8219	NPC101957
Intermediate Similarity	0.8219	NPC151973
Intermediate Similarity	0.8217	NPC230951
Intermediate Similarity	0.8214	NPC1268
Intermediate Similarity	0.8209	NPC2401
Intermediate Similarity	0.8207	NPC39195
Intermediate Similarity	0.8207	NPC168085
Intermediate Similarity	0.8207	NPC186397
Intermediate Similarity	0.8207	NPC469933
Intermediate Similarity	0.8207	NPC37135
Intermediate Similarity	0.8207	NPC266572
Intermediate Similarity	0.8195	NPC237868
Intermediate Similarity	0.8195	NPC474264
Intermediate Similarity	0.8194	NPC306488
Intermediate Similarity	0.8194	NPC178343
Intermediate Similarity	0.8194	NPC124729
Intermediate Similarity	0.8194	NPC220418
Intermediate Similarity	0.8194	NPC5820
Intermediate Similarity	0.8188	NPC66705
Intermediate Similarity	0.8188	NPC248872
Intermediate Similarity	0.8188	NPC472453
Intermediate Similarity	0.8188	NPC172262
Intermediate Similarity	0.8182	NPC18585
Intermediate Similarity	0.8182	NPC219915
Intermediate Similarity	0.8182	NPC56332
Intermediate Similarity	0.8182	NPC166138
Intermediate Similarity	0.8182	NPC295696
Intermediate Similarity	0.8182	NPC106985
Intermediate Similarity	0.8182	NPC107846
Intermediate Similarity	0.8182	NPC71739
Intermediate Similarity	0.8182	NPC470216
Intermediate Similarity	0.8182	NPC38219
Intermediate Similarity	0.8182	NPC11700
Intermediate Similarity	0.8169	NPC268204
Intermediate Similarity	0.8169	NPC282300
Intermediate Similarity	0.8169	NPC52789
Intermediate Similarity	0.8169	NPC24075
Intermediate Similarity	0.8169	NPC14871
Intermediate Similarity	0.8169	NPC26051
Intermediate Similarity	0.8169	NPC469404
Intermediate Similarity	0.8169	NPC3188
Intermediate Similarity	0.8169	NPC55832
Intermediate Similarity	0.8163	NPC39819
Intermediate Similarity	0.8162	NPC324488
Intermediate Similarity	0.8156	NPC295384
Intermediate Similarity	0.8156	NPC283429
Intermediate Similarity	0.8156	NPC472515
Intermediate Similarity	0.8151	NPC223988
Intermediate Similarity	0.8151	NPC19238
Intermediate Similarity	0.8151	NPC266499
Intermediate Similarity	0.8151	NPC65775
Intermediate Similarity	0.8151	NPC164205
Intermediate Similarity	0.8151	NPC104236
Intermediate Similarity	0.8151	NPC10027
Intermediate Similarity	0.8143	NPC253616
Intermediate Similarity	0.8143	NPC266597
Intermediate Similarity	0.8143	NPC250266
Intermediate Similarity	0.8143	NPC299379
Intermediate Similarity	0.814	NPC264976
Intermediate Similarity	0.8138	NPC237635
Intermediate Similarity	0.8138	NPC79469
Intermediate Similarity	0.8138	NPC24673
Intermediate Similarity	0.8138	NPC14001
Intermediate Similarity	0.8138	NPC308200
Intermediate Similarity	0.8138	NPC104406
Intermediate Similarity	0.8138	NPC97716
Intermediate Similarity	0.8138	NPC166757
Intermediate Similarity	0.8138	NPC201731
Intermediate Similarity	0.8134	NPC142087
Intermediate Similarity	0.8134	NPC95034
Intermediate Similarity	0.8134	NPC37512
Intermediate Similarity	0.8134	NPC41721
Intermediate Similarity	0.8134	NPC71525

Drug Structure

NPD2313 OpenBabel08211702172D 22 24 0 0 0 0 0 0 0 0999 V2000 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007365
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	280.07
ALogP	-0.7086
MLogP	2.89
XLogP	4.529
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	63.6
RO5 Violation	0