NPASS drugs

Drug Information

Drug ID:	NPD1212
Drug Name:	Diloxanide Furoate
Molecular Formula:	C14H11Cl2NO4
Canonical SMILES:	O=C(N(c1ccc(cc1)OC(=O)c1ccco1)C)C(Cl)Cl
Standard InCHI:	InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3
Standard InCHIKey:	BDYYDXJSHYEDGB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1212

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	215
0.1-0.2	3107
0.2-0.3	8638
0.3-0.4	4252
0.4-0.5	12414
0.5-0.6	2208
0.6-0.7	55
0.7-0.8	1
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
Intermediate Similarity	0.7238	NPC471648
Remote Similarity	0.6978	NPC471652
Remote Similarity	0.6804	NPC45389
Remote Similarity	0.6763	NPC325857
Remote Similarity	0.6763	NPC476462
Remote Similarity	0.6686	NPC260601
Remote Similarity	0.659	NPC476475
Remote Similarity	0.6576	NPC93653
Remote Similarity	0.6569	NPC41216
Remote Similarity	0.6533	NPC471825
Remote Similarity	0.6528	NPC288305
Remote Similarity	0.6488	NPC207971
Remote Similarity	0.6486	NPC19023
Remote Similarity	0.6485	NPC112937
Remote Similarity	0.6456	NPC229387
Remote Similarity	0.6456	NPC268077
Remote Similarity	0.6441	NPC168750
Remote Similarity	0.6413	NPC471649
Remote Similarity	0.6406	NPC290069
Remote Similarity	0.6392	NPC5167
Remote Similarity	0.6373	NPC220560
Remote Similarity	0.6368	NPC254957
Remote Similarity	0.6333	NPC471647
Remote Similarity	0.6333	NPC471646
Remote Similarity	0.6331	NPC52035
Remote Similarity	0.6308	NPC85613
Remote Similarity	0.6296	NPC299582
Remote Similarity	0.6287	NPC272487
Remote Similarity	0.6244	NPC71124
Remote Similarity	0.6243	NPC286692
Remote Similarity	0.6239	NPC329830
Remote Similarity	0.623	NPC471651
Remote Similarity	0.6176	NPC198401
Remote Similarity	0.6171	NPC266425
Remote Similarity	0.617	NPC301163
Remote Similarity	0.6169	NPC471650
Remote Similarity	0.6136	NPC148124
Remote Similarity	0.6135	NPC311987
Remote Similarity	0.6135	NPC5374
Remote Similarity	0.6135	NPC220408
Remote Similarity	0.6134	NPC73280
Remote Similarity	0.6111	NPC197335
Remote Similarity	0.6105	NPC257763
Remote Similarity	0.6093	NPC116178
Remote Similarity	0.6091	NPC99724
Remote Similarity	0.608	NPC314659
Remote Similarity	0.6065	NPC217903
Remote Similarity	0.6065	NPC321166
Remote Similarity	0.6059	NPC223384
Remote Similarity	0.6047	NPC250476
Remote Similarity	0.6037	NPC264782
Remote Similarity	0.6027	NPC248903
Remote Similarity	0.6012	NPC244293
Remote Similarity	0.6009	NPC198160
Remote Similarity	0.6	NPC231382
Remote Similarity	0.6	NPC292036
Remote Similarity	0.599	NPC262725
Remote Similarity	0.599	NPC286195
Remote Similarity	0.599	NPC87391
Remote Similarity	0.5982	NPC26928
Remote Similarity	0.598	NPC283810
Remote Similarity	0.5979	NPC470708
Remote Similarity	0.5963	NPC55470
Remote Similarity	0.5963	NPC16066
Remote Similarity	0.5963	NPC219969
Remote Similarity	0.596	NPC315631
Remote Similarity	0.5959	NPC70172
Remote Similarity	0.5955	NPC77777
Remote Similarity	0.5949	NPC217226
Remote Similarity	0.5938	NPC199737
Remote Similarity	0.5935	NPC308943
Remote Similarity	0.5933	NPC234933
Remote Similarity	0.593	NPC287152
Remote Similarity	0.5928	NPC314861
Remote Similarity	0.5928	NPC328451
Remote Similarity	0.5926	NPC25961
Remote Similarity	0.5926	NPC269367
Remote Similarity	0.5922	NPC196708
Remote Similarity	0.5922	NPC473004
Remote Similarity	0.5912	NPC160747
Remote Similarity	0.5912	NPC204156
Remote Similarity	0.5909	NPC313327
Remote Similarity	0.5907	NPC100573
Remote Similarity	0.5907	NPC139506
Remote Similarity	0.5907	NPC292143
Remote Similarity	0.5907	NPC207873
Remote Similarity	0.5902	NPC308197
Remote Similarity	0.5893	NPC107482
Remote Similarity	0.5892	NPC473769
Remote Similarity	0.5889	NPC307682
Remote Similarity	0.5885	NPC314948
Remote Similarity	0.5882	NPC195120
Remote Similarity	0.588	NPC475133
Remote Similarity	0.5877	NPC217176
Remote Similarity	0.5874	NPC1820
Remote Similarity	0.5871	NPC270301
Remote Similarity	0.5866	NPC173295
Remote Similarity	0.586	NPC193238
Remote Similarity	0.5857	NPC100863
Remote Similarity	0.5856	NPC298436
Remote Similarity	0.5845	NPC469961
Remote Similarity	0.5845	NPC206109
Remote Similarity	0.5845	NPC114039
Remote Similarity	0.5838	NPC471604
Remote Similarity	0.5829	NPC242000
Remote Similarity	0.5826	NPC295479
Remote Similarity	0.5826	NPC220241
Remote Similarity	0.5819	NPC196026
Remote Similarity	0.5819	NPC200555
Remote Similarity	0.5818	NPC189661
Remote Similarity	0.5812	NPC315257
Remote Similarity	0.5811	NPC87560
Remote Similarity	0.581	NPC478049
Remote Similarity	0.581	NPC297584
Remote Similarity	0.5803	NPC320064
Remote Similarity	0.5802	NPC298087
Remote Similarity	0.5798	NPC214239
Remote Similarity	0.5798	NPC144691
Remote Similarity	0.5796	NPC122886
Remote Similarity	0.5793	NPC209111
Remote Similarity	0.5792	NPC472163
Remote Similarity	0.5789	NPC119669
Remote Similarity	0.5787	NPC16249
Remote Similarity	0.5786	NPC156768
Remote Similarity	0.5783	NPC471004
Remote Similarity	0.5773	NPC74562
Remote Similarity	0.5773	NPC316181
Remote Similarity	0.5773	NPC151781
Remote Similarity	0.5771	NPC476436
Remote Similarity	0.5769	NPC168922
Remote Similarity	0.5769	NPC208170
Remote Similarity	0.5769	NPC216149
Remote Similarity	0.5762	NPC477258
Remote Similarity	0.5759	NPC118154
Remote Similarity	0.5759	NPC476069
Remote Similarity	0.5759	NPC157983
Remote Similarity	0.5759	NPC128115
Remote Similarity	0.5758	NPC474814
Remote Similarity	0.5758	NPC112336
Remote Similarity	0.5756	NPC116007
Remote Similarity	0.5754	NPC208022
Remote Similarity	0.5753	NPC27220
Remote Similarity	0.5748	NPC15987
Remote Similarity	0.5747	NPC50562
Remote Similarity	0.5747	NPC315632
Remote Similarity	0.5746	NPC140296
Remote Similarity	0.5744	NPC475301
Remote Similarity	0.5744	NPC326930
Remote Similarity	0.5741	NPC477161
Remote Similarity	0.574	NPC476031
Remote Similarity	0.574	NPC476014
Remote Similarity	0.5736	NPC470971
Remote Similarity	0.5736	NPC306669
Remote Similarity	0.5733	NPC160113
Remote Similarity	0.5733	NPC476220
Remote Similarity	0.5728	NPC21425
Remote Similarity	0.5727	NPC10732
Remote Similarity	0.5727	NPC97746
Remote Similarity	0.5722	NPC132308
Remote Similarity	0.5721	NPC67658
Remote Similarity	0.5721	NPC9475
Remote Similarity	0.572	NPC13603
Remote Similarity	0.5714	NPC24954
Remote Similarity	0.5714	NPC116096
Remote Similarity	0.5714	NPC33320
Remote Similarity	0.5714	NPC475533
Remote Similarity	0.5708	NPC291173
Remote Similarity	0.5707	NPC235194
Remote Similarity	0.5707	NPC471778
Remote Similarity	0.5706	NPC42471
Remote Similarity	0.5701	NPC268223
Remote Similarity	0.5701	NPC311781
Remote Similarity	0.5695	NPC126556
Remote Similarity	0.5694	NPC475147
Remote Similarity	0.569	NPC475315
Remote Similarity	0.569	NPC324619
Remote Similarity	0.569	NPC1608
Remote Similarity	0.5688	NPC90185
Remote Similarity	0.5686	NPC469831
Remote Similarity	0.5685	NPC243509
Remote Similarity	0.5684	NPC314223
Remote Similarity	0.5684	NPC477589
Remote Similarity	0.5684	NPC477587
Remote Similarity	0.5683	NPC319645
Remote Similarity	0.5681	NPC280714
Remote Similarity	0.5681	NPC241263
Remote Similarity	0.568	NPC83511
Remote Similarity	0.5679	NPC85879
Remote Similarity	0.5679	NPC53255
Remote Similarity	0.5673	NPC21831
Remote Similarity	0.5673	NPC187547
Remote Similarity	0.567	NPC182853
Remote Similarity	0.567	NPC57512
Remote Similarity	0.5668	NPC300156
Remote Similarity	0.5668	NPC45190
Remote Similarity	0.5663	NPC26353
Remote Similarity	0.5661	NPC223873
Remote Similarity	0.5659	NPC209195
Remote Similarity	0.5659	NPC13826
Remote Similarity	0.5657	NPC216092

Drug Structure

NPD1212 OpenBabel08211700192D 21 22 0 0 0 0 0 0 0 0999 V2000 5.1391 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -2.0878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -2.0878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -0.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -2.0878 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 1.6750 -2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	327.01
ALogP	0.4273
MLogP	2.23
XLogP	3.335
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	59.75
RO5 Violation	0