NPASS drugs

Drug Information

Drug ID:	NPD8560
Drug Name:
Molecular Formula:	C4H12N2
Canonical SMILES:	NCCCCN
Standard InCHI:	InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Standard InCHIKey:	KIDHWZJUCRJVML-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8560

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	23328
0.1-0.2	6412
0.2-0.3	769
0.3-0.4	271
0.4-0.5	70
0.5-0.6	20
0.6-0.7	10
0.7-0.8	5
0.8-0.85	0
0.85-0.9	1
0.9-0.95	2
0.95-1	2

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	NPC309330
High Similarity	1.0	NPC28081
High Similarity	0.9048	NPC306277
High Similarity	0.9	NPC27869
High Similarity	0.85	NPC309715
Intermediate Similarity	0.7826	NPC83032
Intermediate Similarity	0.7826	NPC125872
Intermediate Similarity	0.7391	NPC318947
Intermediate Similarity	0.7308	NPC152949
Intermediate Similarity	0.7308	NPC193536

Showing 1 to 10 of 23 entries

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Drug Structure

External Identifiers

TTD	DNC002640
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	1045
ChEBI
CAS Number

Drug Properties

Molecular Weight	88.10
ALogP	-2.0526
MLogP	1.68
XLogP	-0.626
HDA	2
HBD	2
Rotatable Bonds	5
TPSA	52.04
RO5 Violation	0