NPASS drugs

Drug Information

Drug ID:	NPD2492
Drug Name:	Piperine
Molecular Formula:	C17H19NO3
Canonical SMILES:	O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2
Standard InCHI:	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
Standard InCHIKey:	MXXWOMGUGJBKIW-YPCIICBESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2492

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	155
0.1-0.2	1148
0.2-0.3	4607
0.3-0.4	8602
0.4-0.5	3708
0.5-0.6	9013
0.6-0.7	3214
0.7-0.8	391
0.8-0.85	15
0.85-0.9	8
0.9-0.95	16
0.95-1	13

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	1.0	NPC136330
High Similarity	1.0	NPC230698
High Similarity	1.0	NPC73883
High Similarity	1.0	NPC196609
High Similarity	1.0	NPC277042
High Similarity	1.0	NPC255817
High Similarity	1.0	NPC205178
High Similarity	1.0	NPC251454
High Similarity	0.9922	NPC99078
High Similarity	0.9921	NPC167096

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Drug Structure

NPD2492 OpenBabel08211702172D 21 23 0 0 0 0 0 0 0 0999 V2000 7.0132 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 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 6.1472 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -2.6910 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 6.1472 0.3090 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 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -1.6910 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 -0.5878 0.8090 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 7.0132 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -1.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 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 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014176
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	638024
ChEBI
CAS Number

Drug Properties

Molecular Weight	285.14
ALogP	-0.9494
MLogP	2.89
XLogP	3.167
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	38.77
RO5 Violation	0