CAS RN: 196618-13-0
Oseltamivir
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTO0591
- Purity/Analytical Methods: >98.0%(T)(HPLC)
196618-13-0 / ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
Basic Information
CAS
196618-13-0
Multi CAS
No
Molecular Formula
C16H28N2O4
Molecular Weight
312.400000
Exact Mass
312.204907
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
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
InChIKey
VSZGPKBBMSAYNT-RRFJBIMHSA-N
Physical Properties
Physical Description
Solid
State
Solid
Storage Conditions
Store dry powder at 25 °C (77 °F); excursions permitted to 15 deg to 30 °C (59 deg to 86 °F).
Store the capsules at 25 °C (77 °F); excursions permitted to 15 deg to 30 °C (59 deg to 86 °F).
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.16
TPSA
90.65
LogP / Solubility
WLOGP
1.29
MLOGP
1.14
XLogP3
1.1
Consensus LogP
1.18
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
