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

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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

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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