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

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
Intermediate Similarity	0.8148	NPC61567
Intermediate Similarity	0.7826	NPC240109
Intermediate Similarity	0.7551	NPC242655
Intermediate Similarity	0.7551	NPC38891
Intermediate Similarity	0.7391	NPC128713
Intermediate Similarity	0.7377	NPC241949
Intermediate Similarity	0.7222	NPC277878
Intermediate Similarity	0.7091	NPC196612
Remote Similarity	0.6939	NPC121018
Remote Similarity	0.6939	NPC24751
Remote Similarity	0.6939	NPC35661
Remote Similarity	0.6939	NPC192402
Remote Similarity	0.6939	NPC19044
Remote Similarity	0.6939	NPC100742
Remote Similarity	0.6939	NPC97444
Remote Similarity	0.6863	NPC270088
Remote Similarity	0.68	NPC313565
Remote Similarity	0.68	NPC228782
Remote Similarity	0.68	NPC259982
Remote Similarity	0.6792	NPC172086
Remote Similarity	0.6792	NPC247546
Remote Similarity	0.6731	NPC133771
Remote Similarity	0.6667	NPC46254
Remote Similarity	0.6667	NPC325454
Remote Similarity	0.6667	NPC125575
Remote Similarity	0.661	NPC293692
Remote Similarity	0.661	NPC220922
Remote Similarity	0.6607	NPC317680
Remote Similarity	0.6596	NPC1037
Remote Similarity	0.6458	NPC317945
Remote Similarity	0.6393	NPC323945
Remote Similarity	0.6346	NPC319680
Remote Similarity	0.6327	NPC38930
Remote Similarity	0.629	NPC320296
Remote Similarity	0.6212	NPC53879
Remote Similarity	0.6212	NPC57788
Remote Similarity	0.617	NPC7814
Remote Similarity	0.617	NPC127142
Remote Similarity	0.6122	NPC206924
Remote Similarity	0.6094	NPC317651
Remote Similarity	0.6094	NPC258690
Remote Similarity	0.6087	NPC212144
Remote Similarity	0.6078	NPC320331
Remote Similarity	0.6071	NPC328954
Remote Similarity	0.5902	NPC3547
Remote Similarity	0.5882	NPC316217
Remote Similarity	0.5882	NPC222792
Remote Similarity	0.5833	NPC307027
Remote Similarity	0.58	NPC109026
Remote Similarity	0.5789	NPC476469
Remote Similarity	0.5781	NPC469921
Remote Similarity	0.5778	NPC236709
Remote Similarity	0.5745	NPC280532
Remote Similarity	0.5735	NPC32148
Remote Similarity	0.5735	NPC469925
Remote Similarity	0.5694	NPC125164
Remote Similarity	0.5692	NPC469923
Remote Similarity	0.5652	NPC174368
Remote Similarity	0.5625	NPC475821
Remote Similarity	0.5625	NPC94196
Remote Similarity	0.5625	NPC18224
Remote Similarity	0.5625	NPC328710
Remote Similarity	0.5606	NPC106216
Remote Similarity	0.5606	NPC88898
Remote Similarity	0.56	NPC5505
Remote Similarity	0.56	NPC159089

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