NPASS drugs

Drug Information

Drug ID:	NPD9398
Drug Name:
Molecular Formula:	C8H12N2O2
Canonical SMILES:	NCc1c(CO)cnc(c1O)C
Standard InCHI:	InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
Standard InCHIKey:	NHZMQXZHNVQTQA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9398

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	214
0.1-0.2	2921
0.2-0.3	9731
0.3-0.4	11474
0.4-0.5	3828
0.5-0.6	1877
0.6-0.7	735
0.7-0.8	97
0.8-0.85	2
0.85-0.9	2
0.9-0.95	3
0.95-1	6

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	NPC63338
High Similarity	1.0	NPC324203
High Similarity	1.0	NPC322976
High Similarity	0.9728	NPC63562
High Similarity	0.9597	NPC132680
High Similarity	0.9597	NPC269919
High Similarity	0.9481	NPC256828
High Similarity	0.9346	NPC263439
High Similarity	0.9221	NPC211187
High Similarity	0.872	NPC52831

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNCL002966
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	1052
ChEBI
CAS Number

Drug Properties

Molecular Weight	168.09
ALogP	-1.2078
MLogP	1.9
XLogP	-0.744
HDA	3
HBD	3
Rotatable Bonds	6
TPSA	79.37
RO5 Violation	0