NPASS drugs

Drug Information

Drug ID:	NPD9126
Drug Name:	Piperazine Citrate
Molecular Formula:	C6H8O7.C4H10N2
Canonical SMILES:	N1CCNCC1.OC(=O)C(CC(=O)O)(CC(=O)O)O
Standard InCHI:	InChI=1S/C6H8O7.C4H10N2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-6-4-3-5-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5-6H,1-4H2
Standard InCHIKey:	SWDXALWLRYIJHK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9126

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	604
0.1-0.2	7293
0.2-0.3	14207
0.3-0.4	7389
0.4-0.5	1250
0.5-0.6	93
0.6-0.7	36
0.7-0.8	7
0.8-0.85	3
0.85-0.9	5
0.9-0.95	2
0.95-1	1

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	NPC293378
High Similarity	0.9184	NPC65985
High Similarity	0.9	NPC6883
High Similarity	0.8824	NPC60830
High Similarity	0.8824	NPC68743
High Similarity	0.88	NPC323401
High Similarity	0.88	NPC19676
High Similarity	0.8654	NPC198377
Intermediate Similarity	0.8333	NPC179624
Intermediate Similarity	0.8261	NPC310220

Showing 1 to 10 of 76 entries

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Drug Structure

NPD9126 OpenBabel08211713152D 25 24 0 0 0 0 0 0 0 0999 V2000 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -5.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -5.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -2.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 24 1 0 0 0 0 19 25 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	192.03
ALogP	-1.395
MLogP	1.35
XLogP	-2.247
HDA	7
HBD	4
Rotatable Bonds	9
TPSA	132.13
RO5 Violation	0