CAS RN: 2159-19-5
Ethyl Hexanoate-d11
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS2159-19-5
- Purity/Analytical Methods: >99.0%
2159-19-5 / ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
Basic Information
CAS
2159-19-5
Multi CAS
No
Molecular Formula
C8H16O2
Molecular Weight
155.280000
Exact Mass
155.184074
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC
InChI
InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3/i1D3,3D2,5D2,6D2,7D2
InChIKey
SHZIWNPUGXLXDT-LELBNVJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
40.78
TPSA
26.3
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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