NPASS drugs

Drug Information

Drug ID:	NPD363
Drug Name:	A-72055
Molecular Formula:	C10H18N2O2
Canonical SMILES:	O=CN1CC2(OC1C)CCN(CC2)C
Standard InCHI:	InChI=1S/C10H18N2O2/c1-9-12(8-13)7-10(14-9)3-5-11(2)6-4-10/h8-9H,3-7H2,1-2H3
Standard InCHIKey:	VFVSUGZERBIWSP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD363

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	40
0.1-0.2	13978
0.2-0.3	14963
0.3-0.4	1470
0.4-0.5	375
0.5-0.6	63
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6119	NPC319991
Remote Similarity	0.5926	NPC292154

Drug Structure

External Identifiers

TTD	DIB005923
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	198.14
ALogP	-1.0951
MLogP	2.12
XLogP	0.203
HDA	4
HBD	0
Rotatable Bonds	3
TPSA	32.78
RO5 Violation	0