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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	115934
0.1-0.2	92911
0.2-0.3	2710
0.3-0.4	178
0.4-0.5	4
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.65	NPC107287
Remote Similarity	0.5366	NPC601761
Remote Similarity	0.5319	NPC498615

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
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