NPASS drugs

Drug Information

Drug ID:	NPD8865
Drug Name:
Molecular Formula:	C5H9NO2
Canonical SMILES:	OC(=O)[C@@H]1CCCN1
Standard InCHI:	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
Standard InCHIKey:	ONIBWKKTOPOVIA-BYPYZUCNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8865

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	175
0.1-0.2	18003
0.2-0.3	10569
0.3-0.4	1459
0.4-0.5	391
0.5-0.6	176
0.6-0.7	78
0.7-0.8	23
0.8-0.85	9
0.85-0.9	4
0.9-0.95	0
0.95-1	3

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	NPC245346
High Similarity	1.0	NPC302003
High Similarity	1.0	NPC11433
High Similarity	0.8689	NPC135539
High Similarity	0.8689	NPC78312
High Similarity	0.8689	NPC196359
High Similarity	0.8689	NPC221764
Intermediate Similarity	0.8413	NPC15864
Intermediate Similarity	0.8226	NPC287693
Intermediate Similarity	0.8136	NPC276928

Showing 1 to 10 of 175 entries

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Drug Structure

External Identifiers

TTD	DAP000198
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	145742
ChEBI
CAS Number

Drug Properties

Molecular Weight	115.06
ALogP	-1.3817
MLogP	1.68
XLogP	-0.185
HDA	3
HBD	2
Rotatable Bonds	2
TPSA	49.33
RO5 Violation	0