NPASS drugs

Drug Information

Drug ID:	NPD820
Drug Name:	Nicoboxil
Molecular Formula:	C12H17NO3
Canonical SMILES:	CCCCOCCOC(=O)c1cccnc1
Standard InCHI:	InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3
Standard InCHIKey:	IZJRISIINLJVBU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD820

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	180
0.1-0.2	2752
0.2-0.3	8771
0.3-0.4	11046
0.4-0.5	5571
0.5-0.6	1839
0.6-0.7	546
0.7-0.8	171
0.8-0.85	6
0.85-0.9	4
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	0.9793	NPC107287
High Similarity	0.9517	NPC112741
High Similarity	0.9048	NPC159630
High Similarity	0.9048	NPC230085
High Similarity	0.8947	NPC263455
High Similarity	0.8859	NPC167400
High Similarity	0.8805	NPC249614
High Similarity	0.8636	NPC312860
Intermediate Similarity	0.8485	NPC317010
Intermediate Similarity	0.8302	NPC113812

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	223.12
ALogP	-0.7351
MLogP	2.34
XLogP	2.118
HDA	4
HBD	0
Rotatable Bonds	9
TPSA	48.42
RO5 Violation	0