NPASS drugs

Drug Information

Drug ID:	NPD1725
Drug Name:	Pifoxime
Molecular Formula:	C15H20N2O3
Canonical SMILES:	O/N=C(/c1ccc(cc1)OCC(=O)N1CCCCC1)C
Standard InCHI:	InChI=1S/C15H20N2O3/c1-12(16-19)13-5-7-14(8-6-13)20-11-15(18)17-9-3-2-4-10-17/h5-8,19H,2-4,9-11H2,1H3/b16-12+
Standard InCHIKey:	XUDSQIDNHJMBBW-FOWTUZBSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1725

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	115
0.1-0.2	1076
0.2-0.3	7046
0.3-0.4	5808
0.4-0.5	6380
0.5-0.6	9377
0.6-0.7	1014
0.7-0.8	74
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	0.7664	NPC263835
Intermediate Similarity	0.7639	NPC274732
Intermediate Similarity	0.7635	NPC212850
Intermediate Similarity	0.7635	NPC83289
Intermediate Similarity	0.7635	NPC189724
Intermediate Similarity	0.7552	NPC283079
Intermediate Similarity	0.7535	NPC218323
Intermediate Similarity	0.7517	NPC247018
Intermediate Similarity	0.7517	NPC307123
Intermediate Similarity	0.7517	NPC97870
Intermediate Similarity	0.75	NPC189908
Intermediate Similarity	0.75	NPC9373
Intermediate Similarity	0.75	NPC254700
Intermediate Similarity	0.7453	NPC473502
Intermediate Similarity	0.7434	NPC247298
Intermediate Similarity	0.7424	NPC309982
Intermediate Similarity	0.7415	NPC29650
Intermediate Similarity	0.7403	NPC324081
Intermediate Similarity	0.7397	NPC471953
Intermediate Similarity	0.7365	NPC138365
Intermediate Similarity	0.7362	NPC196091
Intermediate Similarity	0.7338	NPC43275
Intermediate Similarity	0.7338	NPC245974
Intermediate Similarity	0.7338	NPC256369
Intermediate Similarity	0.7324	NPC211218
Intermediate Similarity	0.7315	NPC307682
Intermediate Similarity	0.7279	NPC470392
Intermediate Similarity	0.7259	NPC166837
Intermediate Similarity	0.723	NPC132308
Intermediate Similarity	0.7226	NPC132771
Intermediate Similarity	0.7222	NPC29477
Intermediate Similarity	0.7222	NPC320242
Intermediate Similarity	0.7222	NPC472923
Intermediate Similarity	0.7219	NPC231572
Intermediate Similarity	0.7203	NPC255253
Intermediate Similarity	0.7197	NPC258222
Intermediate Similarity	0.719	NPC266741
Intermediate Similarity	0.7188	NPC287757
Intermediate Similarity	0.7188	NPC319320
Intermediate Similarity	0.7185	NPC95977
Intermediate Similarity	0.7153	NPC95733
Intermediate Similarity	0.7153	NPC62101
Intermediate Similarity	0.7153	NPC26524
Intermediate Similarity	0.7143	NPC81026
Intermediate Similarity	0.7115	NPC296085
Intermediate Similarity	0.7114	NPC169766
Intermediate Similarity	0.7114	NPC266425
Intermediate Similarity	0.7107	NPC123011
Intermediate Similarity	0.7107	NPC256689
Intermediate Similarity	0.7101	NPC475421
Intermediate Similarity	0.7086	NPC99078
Intermediate Similarity	0.7086	NPC469808
Intermediate Similarity	0.7086	NPC106606
Intermediate Similarity	0.7067	NPC167096
Intermediate Similarity	0.705	NPC303370
Intermediate Similarity	0.7042	NPC321133
Intermediate Similarity	0.7039	NPC470707
Intermediate Similarity	0.7039	NPC220923
Intermediate Similarity	0.7039	NPC225745
Intermediate Similarity	0.7039	NPC252107
Intermediate Similarity	0.7024	NPC164608
Intermediate Similarity	0.702	NPC205178
Intermediate Similarity	0.702	NPC255817
Intermediate Similarity	0.702	NPC73883
Intermediate Similarity	0.702	NPC196609
Intermediate Similarity	0.702	NPC251454
Intermediate Similarity	0.702	NPC136330
Intermediate Similarity	0.702	NPC230698
Intermediate Similarity	0.702	NPC277042
Intermediate Similarity	0.702	NPC180647
Intermediate Similarity	0.702	NPC196708
Intermediate Similarity	0.7006	NPC71629
Intermediate Similarity	0.7	NPC258992
Intermediate Similarity	0.7	NPC313918
Remote Similarity	0.6994	NPC315542
Remote Similarity	0.6988	NPC186617
Remote Similarity	0.6986	NPC141739
Remote Similarity	0.6986	NPC136112
Remote Similarity	0.6981	NPC109968
Remote Similarity	0.6977	NPC167763
Remote Similarity	0.6977	NPC470112
Remote Similarity	0.6977	NPC470903
Remote Similarity	0.697	NPC469479
Remote Similarity	0.6966	NPC328267
Remote Similarity	0.6946	NPC473693
Remote Similarity	0.6946	NPC471568
Remote Similarity	0.694	NPC473855
Remote Similarity	0.6937	NPC47672
Remote Similarity	0.6923	NPC135349
Remote Similarity	0.6914	NPC233926
Remote Similarity	0.6914	NPC212699
Remote Similarity	0.6914	NPC156311
Remote Similarity	0.6914	NPC207675
Remote Similarity	0.6903	NPC204546
Remote Similarity	0.6897	NPC299806
Remote Similarity	0.6886	NPC469505
Remote Similarity	0.6883	NPC476989
Remote Similarity	0.6871	NPC124776
Remote Similarity	0.6866	NPC38079
Remote Similarity	0.6866	NPC108875
Remote Similarity	0.6863	NPC242159
Remote Similarity	0.6863	NPC313694
Remote Similarity	0.686	NPC32064
Remote Similarity	0.6842	NPC51633
Remote Similarity	0.6835	NPC313414
Remote Similarity	0.6832	NPC39431
Remote Similarity	0.6824	NPC301713
Remote Similarity	0.6815	NPC42383
Remote Similarity	0.6815	NPC470393
Remote Similarity	0.681	NPC56635
Remote Similarity	0.6806	NPC160120
Remote Similarity	0.6806	NPC17388
Remote Similarity	0.6806	NPC53596
Remote Similarity	0.6806	NPC289330
Remote Similarity	0.6806	NPC471308
Remote Similarity	0.6805	NPC477255
Remote Similarity	0.6803	NPC171372
Remote Similarity	0.6798	NPC477526
Remote Similarity	0.6795	NPC474128
Remote Similarity	0.6791	NPC192596
Remote Similarity	0.6788	NPC97811
Remote Similarity	0.6788	NPC146530
Remote Similarity	0.6781	NPC471314
Remote Similarity	0.6781	NPC471315
Remote Similarity	0.6779	NPC251571
Remote Similarity	0.6774	NPC128877
Remote Similarity	0.6765	NPC474881
Remote Similarity	0.6765	NPC176971
Remote Similarity	0.6761	NPC276120
Remote Similarity	0.6757	NPC110131
Remote Similarity	0.6755	NPC476570
Remote Similarity	0.6755	NPC257390
Remote Similarity	0.6752	NPC308571
Remote Similarity	0.675	NPC473491
Remote Similarity	0.675	NPC115144
Remote Similarity	0.675	NPC277857
Remote Similarity	0.6741	NPC283546
Remote Similarity	0.6738	NPC118202
Remote Similarity	0.6735	NPC217277
Remote Similarity	0.6735	NPC307020
Remote Similarity	0.6733	NPC155838
Remote Similarity	0.6726	NPC294516
Remote Similarity	0.6726	NPC107938
Remote Similarity	0.6716	NPC307425
Remote Similarity	0.6715	NPC157473
Remote Similarity	0.6715	NPC151530
Remote Similarity	0.6713	NPC323948
Remote Similarity	0.6711	NPC318862
Remote Similarity	0.671	NPC28641
Remote Similarity	0.671	NPC194359
Remote Similarity	0.6709	NPC78530
Remote Similarity	0.6709	NPC63628
Remote Similarity	0.6709	NPC178466
Remote Similarity	0.6708	NPC76412
Remote Similarity	0.6705	NPC138083
Remote Similarity	0.6704	NPC473378
Remote Similarity	0.6704	NPC473407
Remote Similarity	0.6704	NPC248822
Remote Similarity	0.6692	NPC471576
Remote Similarity	0.6691	NPC128730
Remote Similarity	0.6689	NPC35961
Remote Similarity	0.6689	NPC195749
Remote Similarity	0.6689	NPC52029
Remote Similarity	0.6689	NPC160193
Remote Similarity	0.6688	NPC96406
Remote Similarity	0.6685	NPC147847
Remote Similarity	0.6667	NPC16188
Remote Similarity	0.6667	NPC299583
Remote Similarity	0.6667	NPC172403
Remote Similarity	0.6667	NPC186898
Remote Similarity	0.6667	NPC325568
Remote Similarity	0.6667	NPC153990
Remote Similarity	0.6667	NPC469666
Remote Similarity	0.6648	NPC477254
Remote Similarity	0.6647	NPC475204
Remote Similarity	0.6647	NPC475123
Remote Similarity	0.6647	NPC46009
Remote Similarity	0.6647	NPC40234
Remote Similarity	0.6646	NPC270811
Remote Similarity	0.6646	NPC471073
Remote Similarity	0.6645	NPC137172
Remote Similarity	0.6645	NPC114102
Remote Similarity	0.6645	NPC145446
Remote Similarity	0.6644	NPC83279
Remote Similarity	0.6643	NPC269340
Remote Similarity	0.6642	NPC107101
Remote Similarity	0.6642	NPC231705
Remote Similarity	0.6629	NPC4910
Remote Similarity	0.6629	NPC174607
Remote Similarity	0.6628	NPC279871
Remote Similarity	0.6624	NPC251439
Remote Similarity	0.6623	NPC193673
Remote Similarity	0.6623	NPC284855
Remote Similarity	0.6623	NPC103947
Remote Similarity	0.6623	NPC328419
Remote Similarity	0.6623	NPC94280
Remote Similarity	0.6623	NPC45783
Remote Similarity	0.6623	NPC282477
Remote Similarity	0.6623	NPC159150
Remote Similarity	0.6619	NPC24777

Drug Structure

NPD1725 OpenBabel08211701082D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.1962 -4.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 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	276.15
ALogP	-2.0435
MLogP	2.56
XLogP	2.275
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	62.13
RO5 Violation	0