NPASS drugs

Drug Information

Drug ID:	NPD2684
Drug Name:
Molecular Formula:	C17H28O2
Canonical SMILES:	CCCCCCCCCc1ccc(cc1)OCCO
Standard InCHI:	"InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3"
Standard InCHIKey:	KUXGUCNZFCVULO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2684

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	59093
0.1-0.2	141143
0.2-0.3	10660
0.3-0.4	760
0.4-0.5	81
0.5-0.6	3
0.6-0.7	0
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	0.5455	NPC48875
Remote Similarity	0.5106	NPC108875
Remote Similarity	0.5106	NPC44985

Drug Structure

External Identifiers

TTD	DIB013036
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	264.21
ALogP	-2.4935
MLogP	3.11
XLogP	6.729
HDA	1
HBD	1
Rotatable Bonds	13
TPSA	29.46
RO5 Violation	2