CAS RN: 208720-71-2
OseltaMivir Acid Methyl Ester
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS208720-71-2
- Purity/Analytical Methods: >99.0%
208720-71-2 / methyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
Basic Information
CAS
208720-71-2
Multi CAS
No
Molecular Formula
C15H26N2O4
Molecular Weight
298.380000
Exact Mass
298.189257
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OC
InChI
InChI=1S/C15H26N2O4/c1-5-11(6-2)21-13-8-10(15(19)20-4)7-12(16)14(13)17-9(3)18/h8,11-14H,5-7,16H2,1-4H3,(H,17,18)/t12-,13+,14+/m0/s1
InChIKey
HQFJHRGEFIDLDI-BFHYXJOUSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
79.54
TPSA
90.65
LogP / Solubility
WLOGP
0.9
MLOGP
0.8
XLogP3
0.7
Consensus LogP
0.8
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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