General Information of the Compound
Compound ID
CP0036725
Compound Name
Oseltamivir
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Synonyms
Agucort
Agucort (TN)
GS 4104
GS-4104
GS4104
OTV
Oseltamivir
Oseltamivir (INN)
Oseltamivir [INN:BAN]
Oseltamivirum
Ro-64-0796
Ro-640796
Tamiflu (*Phosphate salt 1:1*)
Tamiflu (TN)
Tamiflu-Free
Tamvir
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Structure
Formula
C16H28N2O4
Molecular Weight
312.41
Canonical SMILES
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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InChI
InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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InChIKey
VSZGPKBBMSAYNT-RRFJBIMHSA-N
CAS
196618-13-0
Physicochemical Property
logP
1.2854
Rotatable Bonds
7
Heavy Atom Count
22
Polar Areas
90.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 65028
SID: 14898934
ChEMBL ID
CHEMBL1229
DrugBank ID
DB00198
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02186, Liver carboxylesterase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Km = 177000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01603, Neuraminidase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK
 Cell Line Info 
Canis lupus familiaris (Dog)  1
1
IC50 = 77.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 1 nM
2 IC50 = 2.179828 nM
3 IC50 = 7.09 nM
4 IC50 = 4071 nM
5 Ki = 12100 nM
Protein ID: PT00018, Neuraminidase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 12290 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 51540 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.06 nM
2 IC50 = 0.16 nM
3 IC50 = 0.19 nM
4 IC50 = 0.2 nM
5 IC50 = 0.3 nM
6 IC50 = 0.5 nM
7 IC50 = 0.658 nM
8 IC50 = 0.706 nM
9 IC50 = 0.711 nM
10 IC50 = 0.785 nM
11 IC50 = 0.87 nM
12 IC50 = 0.885 nM
13 IC50 = 0.925 nM
14 IC50 = 0.981 nM
15 IC50 = 1 nM
16 IC50 = 1.08 nM
17 IC50 = 1.09 nM
18 IC50 = 1.12 nM
19 IC50 = 1.18 nM
20 IC50 = 1.2 nM
21 IC50 = 1.25 nM
22 IC50 = 1.26 nM
23 IC50 = 1.33 nM
24 IC50 = 1.34 nM
25 IC50 = 1.43 nM
26 IC50 = 1.5 nM
27 IC50 = 1.54 nM
28 IC50 = 1.56 nM
29 IC50 = 1.58 nM
30 IC50 = 1.59 nM
31 IC50 = 1.6 nM
32 IC50 = 1.7 nM
33 IC50 = 1.71 nM
34 IC50 = 1.78 nM
35 IC50 = 1.86 nM
36 IC50 = 1.9 nM
37 IC50 = 1.99 nM
38 IC50 = 2.12 nM
39 IC50 = 2.17 nM
40 IC50 = 2.28 nM
41 IC50 = 2.39 nM
42 IC50 = 2.5 nM
43 IC50 = 2.56 nM
44 IC50 = 2.8 nM
45 IC50 = 2.81 nM
46 IC50 = 2.94 nM
47 IC50 = 3.44 nM
48 IC50 = 3.65 nM
49 IC50 = 4.95 nM
50 IC50 = 8 nM
51 IC50 = 10 nM
52 IC50 = 14.8 nM
53 IC50 = 15.812554 nM
54 IC50 = 16 nM
55 IC50 = 20 nM
56 IC50 = 37.2 nM
57 IC50 = 50 nM
58 IC50 = 67.507442 nM
59 IC50 = 80 nM
60 IC50 = 127.204635 nM
61 IC50 = 136.9 nM
62 IC50 = 140 nM
63 IC50 = 150 nM
64 IC50 = 210 nM
65 IC50 = 755 nM
66 IC50 = 4190 nM
67 IC50 = 10340 nM
68 IC50 = 10400 nM
69 IC50 = 16420.72917 nM
70 IC50 = 79940 nM
71 IC50 = 95220 nM
72 Ki = 0.1 nM
73 Ki = 0.9 nM
Clinical Information about the Compound
Drug 1 ( Oseltamivir )
Drug Name Oseltamivir
Company Hoffmann-La Roche pharmaceutical company
Indication
Influenza virus infection
Approved
Target(s)
Influenza Neuraminidase (Influ NA)
 Target Info 
Inhibitor
Drug 2 ( Oseltamivir )
Drug Name Oseltamivir
Company Hoffmann-La Roche pharmaceutical company
Indication
Influenza virus infection
Approved
Coronavirus Disease 2019 (COVID-19)
Phase 3