NPASS drugs

Drug Information

Drug ID:	NPD401
Drug Name:	Spermine
Molecular Formula:	C10H26N4
Canonical SMILES:	NCCCNCCCCNCCCN
Standard InCHI:	InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Standard InCHIKey:	PFNFFQXMRSDOHW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD401

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	18318
0.1-0.2	10911
0.2-0.3	1158
0.3-0.4	411
0.4-0.5	55
0.5-0.6	12
0.6-0.7	13
0.7-0.8	5
0.8-0.85	1
0.85-0.9	2
0.9-0.95	3
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	NPC95589
High Similarity	0.9286	NPC152949
High Similarity	0.9286	NPC193536
High Similarity	0.9	NPC320889
High Similarity	0.8929	NPC27675
High Similarity	0.8621	NPC270175
Intermediate Similarity	0.8485	NPC74599
Intermediate Similarity	0.7778	NPC240230
Intermediate Similarity	0.75	NPC326791
Intermediate Similarity	0.7419	NPC232311

Showing 1 to 10 of 29 entries

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Drug Structure

External Identifiers

TTD	DNC010766
DrugBank	DB00127
ChEMBL	CHEMBL23194
IUPHAR/BPS
PharmaGKB	PA164781199
KEGG Drug
PubChem CID	1103
ChEBI	15746
CAS Number	71-44-3

Drug Properties

Molecular Weight	202.22
ALogP	-3.423
MLogP	2.12
XLogP	-0.682
HDA	4
HBD	4
Rotatable Bonds	13
TPSA	76.1
RO5 Violation	1