NPASS drugs

Drug Information

Drug ID:	NPD3705
Drug Name:	Piperonyl Butoxide
Molecular Formula:	C19H30O5
Canonical SMILES:	CCCCOCCOCCOCc1cc2OCOc2cc1CCC
Standard InCHI:	InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
Standard InCHIKey:	FIPWRIJSWJWJAI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3705

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	278
0.1-0.2	1134
0.2-0.3	2688
0.3-0.4	7536
0.4-0.5	5941
0.5-0.6	3906
0.6-0.7	6733
0.7-0.8	2226
0.8-0.85	363
0.85-0.9	81
0.9-0.95	4
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	0.9106	NPC158471
High Similarity	0.9106	NPC165128
High Similarity	0.9106	NPC226862
High Similarity	0.9106	NPC57119
High Similarity	0.896	NPC271208
High Similarity	0.896	NPC233224
High Similarity	0.8906	NPC474139
High Similarity	0.8889	NPC227160
High Similarity	0.8889	NPC82111
High Similarity	0.8843	NPC65933
High Similarity	0.8843	NPC312713
High Similarity	0.8843	NPC172676
High Similarity	0.8843	NPC126935
High Similarity	0.8843	NPC57268
High Similarity	0.8843	NPC216929
High Similarity	0.8833	NPC344161
High Similarity	0.8819	NPC261812
High Similarity	0.8819	NPC65183
High Similarity	0.8819	NPC97316
High Similarity	0.8819	NPC72046
High Similarity	0.8819	NPC7744
High Similarity	0.8783	NPC31279
High Similarity	0.875	NPC266848
High Similarity	0.875	NPC119949
High Similarity	0.875	NPC136750
High Similarity	0.874	NPC192255
High Similarity	0.872	NPC158737
High Similarity	0.871	NPC17348
High Similarity	0.8696	NPC127326
High Similarity	0.8689	NPC80241
High Similarity	0.8689	NPC301641
High Similarity	0.8682	NPC256776
High Similarity	0.8682	NPC31530
High Similarity	0.8682	NPC90083
High Similarity	0.8682	NPC145722
High Similarity	0.8682	NPC185680
High Similarity	0.8682	NPC170779
High Similarity	0.8672	NPC16830
High Similarity	0.8672	NPC219671
High Similarity	0.8672	NPC158526
High Similarity	0.8672	NPC129687
High Similarity	0.8672	NPC33611
High Similarity	0.8672	NPC104077
High Similarity	0.8672	NPC147616
High Similarity	0.8672	NPC171928
High Similarity	0.8672	NPC100223
High Similarity	0.8672	NPC259742
High Similarity	0.8672	NPC471505
High Similarity	0.864	NPC473960
High Similarity	0.8636	NPC216434
High Similarity	0.8636	NPC103448
High Similarity	0.8629	NPC92869
High Similarity	0.8629	NPC34902
High Similarity	0.8629	NPC121783
High Similarity	0.8629	NPC283170
High Similarity	0.8629	NPC18449
High Similarity	0.8629	NPC191768
High Similarity	0.8626	NPC196420
High Similarity	0.8618	NPC211231
High Similarity	0.8615	NPC174191
High Similarity	0.8615	NPC25333
High Similarity	0.8615	NPC189474
High Similarity	0.8615	NPC49235
High Similarity	0.8615	NPC135777
High Similarity	0.8615	NPC148893
High Similarity	0.8615	NPC142547
High Similarity	0.8605	NPC1474
High Similarity	0.8605	NPC196937
High Similarity	0.8583	NPC476748
High Similarity	0.8583	NPC33271
High Similarity	0.8583	NPC270849
High Similarity	0.8583	NPC26653
High Similarity	0.8571	NPC177167
High Similarity	0.855	NPC143895
High Similarity	0.855	NPC32189
High Similarity	0.855	NPC121651
High Similarity	0.855	NPC11453
High Similarity	0.8538	NPC47181
High Similarity	0.8538	NPC470881
High Similarity	0.8537	NPC114845
High Similarity	0.8527	NPC106739
High Similarity	0.8516	NPC80600
High Similarity	0.8516	NPC472024
High Similarity	0.8516	NPC275950
High Similarity	0.8507	NPC474295
Intermediate Similarity	0.8492	NPC112571
Intermediate Similarity	0.8492	NPC206882
Intermediate Similarity	0.8492	NPC40352
Intermediate Similarity	0.8492	NPC9891
Intermediate Similarity	0.8492	NPC50683
Intermediate Similarity	0.8492	NPC52593
Intermediate Similarity	0.8492	NPC186845
Intermediate Similarity	0.8492	NPC88297
Intermediate Similarity	0.8492	NPC285725
Intermediate Similarity	0.8492	NPC213711
Intermediate Similarity	0.8485	NPC185908
Intermediate Similarity	0.8485	NPC166184
Intermediate Similarity	0.8485	NPC283949
Intermediate Similarity	0.8473	NPC18576
Intermediate Similarity	0.8473	NPC101624
Intermediate Similarity	0.8473	NPC236522
Intermediate Similarity	0.8473	NPC184938
Intermediate Similarity	0.8473	NPC150534
Intermediate Similarity	0.8462	NPC6836
Intermediate Similarity	0.8462	NPC25821
Intermediate Similarity	0.8455	NPC267064
Intermediate Similarity	0.845	NPC65942
Intermediate Similarity	0.845	NPC476345
Intermediate Similarity	0.845	NPC248307
Intermediate Similarity	0.8444	NPC218510
Intermediate Similarity	0.8444	NPC265154
Intermediate Similarity	0.8444	NPC76415
Intermediate Similarity	0.8443	NPC69670
Intermediate Similarity	0.8425	NPC98745
Intermediate Similarity	0.8425	NPC473092
Intermediate Similarity	0.8425	NPC100129
Intermediate Similarity	0.8425	NPC8050
Intermediate Similarity	0.8425	NPC473093
Intermediate Similarity	0.8421	NPC123526
Intermediate Similarity	0.8421	NPC193666
Intermediate Similarity	0.8421	NPC201404
Intermediate Similarity	0.8421	NPC53722
Intermediate Similarity	0.8421	NPC290714
Intermediate Similarity	0.8421	NPC88640
Intermediate Similarity	0.8421	NPC113550
Intermediate Similarity	0.8413	NPC85830
Intermediate Similarity	0.8409	NPC25695
Intermediate Similarity	0.8409	NPC172818
Intermediate Similarity	0.84	NPC279379
Intermediate Similarity	0.84	NPC249788
Intermediate Similarity	0.8385	NPC252833
Intermediate Similarity	0.8385	NPC475856
Intermediate Similarity	0.8382	NPC326144
Intermediate Similarity	0.8372	NPC171550
Intermediate Similarity	0.8372	NPC173308
Intermediate Similarity	0.8372	NPC181079
Intermediate Similarity	0.8372	NPC134764
Intermediate Similarity	0.8372	NPC63574
Intermediate Similarity	0.837	NPC230538
Intermediate Similarity	0.837	NPC229172
Intermediate Similarity	0.837	NPC36531
Intermediate Similarity	0.837	NPC103637
Intermediate Similarity	0.8359	NPC129570
Intermediate Similarity	0.8359	NPC281864
Intermediate Similarity	0.8359	NPC21867
Intermediate Similarity	0.8359	NPC222127
Intermediate Similarity	0.8359	NPC282703
Intermediate Similarity	0.8359	NPC302378
Intermediate Similarity	0.8359	NPC82862
Intermediate Similarity	0.8359	NPC470084
Intermediate Similarity	0.8359	NPC328682
Intermediate Similarity	0.8359	NPC45774
Intermediate Similarity	0.8359	NPC184733
Intermediate Similarity	0.8359	NPC11258
Intermediate Similarity	0.8359	NPC128208
Intermediate Similarity	0.8359	NPC54321
Intermediate Similarity	0.8358	NPC177868
Intermediate Similarity	0.8358	NPC278076
Intermediate Similarity	0.8358	NPC46591
Intermediate Similarity	0.8358	NPC226547
Intermediate Similarity	0.8358	NPC56091
Intermediate Similarity	0.8347	NPC81067
Intermediate Similarity	0.8347	NPC9341
Intermediate Similarity	0.8346	NPC101807
Intermediate Similarity	0.8346	NPC274356
Intermediate Similarity	0.8346	NPC469981
Intermediate Similarity	0.8346	NPC474039
Intermediate Similarity	0.8321	NPC169973
Intermediate Similarity	0.8321	NPC69513
Intermediate Similarity	0.8321	NPC318286
Intermediate Similarity	0.8321	NPC327651
Intermediate Similarity	0.8321	NPC215833
Intermediate Similarity	0.8309	NPC324962
Intermediate Similarity	0.8308	NPC9912
Intermediate Similarity	0.8296	NPC472711
Intermediate Similarity	0.8296	NPC76871
Intermediate Similarity	0.8296	NPC312199
Intermediate Similarity	0.8295	NPC248355
Intermediate Similarity	0.8295	NPC307110
Intermediate Similarity	0.8295	NPC166040
Intermediate Similarity	0.8293	NPC135961
Intermediate Similarity	0.8284	NPC156376
Intermediate Similarity	0.8281	NPC64948
Intermediate Similarity	0.8279	NPC199209
Intermediate Similarity	0.8279	NPC212643
Intermediate Similarity	0.8271	NPC197166
Intermediate Similarity	0.8261	NPC321958
Intermediate Similarity	0.8261	NPC321696
Intermediate Similarity	0.8261	NPC292792
Intermediate Similarity	0.8258	NPC48863
Intermediate Similarity	0.8258	NPC107478
Intermediate Similarity	0.8258	NPC471942
Intermediate Similarity	0.8258	NPC13745
Intermediate Similarity	0.8258	NPC35731
Intermediate Similarity	0.8258	NPC187194
Intermediate Similarity	0.8258	NPC251981
Intermediate Similarity	0.825	NPC165106
Intermediate Similarity	0.825	NPC204120
Intermediate Similarity	0.8248	NPC172171
Intermediate Similarity	0.8248	NPC121661

Drug Structure

NPD3705 OpenBabel08211703112D 24 25 0 0 0 0 0 0 0 0999 V2000 -13.0754 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2094 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3434 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4773 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6113 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 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 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09350
ChEMBL	CHEMBL1201131
IUPHAR/BPS
PharmaGKB
KEGG Drug	D08383
PubChem CID
ChEBI	32687
CAS Number	51-03-6

Drug Properties

Molecular Weight	338.21
ALogP	-1.3944
MLogP	3
XLogP	3.765
HDA	3
HBD	0
Rotatable Bonds	15
TPSA	46.15
RO5 Violation	1