NPASS drugs

Drug Information

Drug ID:	NPD8544
Drug Name:	Piperazine
Molecular Formula:	C4H10N2
Canonical SMILES:	N1CCNCC1
Standard InCHI:	InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
Standard InCHIKey:	GLUUGHFHXGJENI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8544

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	22886
0.1-0.2	6986
0.2-0.3	714
0.3-0.4	231
0.4-0.5	44
0.5-0.6	15
0.6-0.7	9
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.75	NPC263968
Intermediate Similarity	0.7419	NPC21157
Intermediate Similarity	0.7407	NPC119368
Intermediate Similarity	0.7	NPC27675
Intermediate Similarity	0.7	NPC89546
Remote Similarity	0.6774	NPC152949
Remote Similarity	0.6774	NPC193536
Remote Similarity	0.6389	NPC203203
Remote Similarity	0.6364	NPC95589
Remote Similarity	0.625	NPC270175
Remote Similarity	0.625	NPC232311
Remote Similarity	0.6176	NPC320889
Remote Similarity	0.6071	NPC28081
Remote Similarity	0.6071	NPC309330
Remote Similarity	0.5897	NPC167301
Remote Similarity	0.5714	NPC309715
Remote Similarity	0.5667	NPC306277
Remote Similarity	0.5667	NPC318947

Drug Structure

External Identifiers

TTD	DAP000666; DAP001418
DrugBank	DB00592
ChEMBL	CHEMBL1412
IUPHAR/BPS
PharmaGKB	PA450977
KEGG Drug	D00807
PubChem CID	4837
ChEBI	28568
CAS Number	110-85-0

Drug Properties

Molecular Weight	86.08
ALogP	-0.7944
MLogP	1.68
XLogP	-0.772
HDA	2
HBD	2
Rotatable Bonds	0
TPSA	24.06
RO5 Violation	0