![CAS 886362-92-1 3-[3-(2-ETHOXYCARBONYL-ETHOXY)-PROPOXY]-PROPIONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/886362-92-1.gif)
CAS RN: 886362-92-1
3-[3-(2-ETHOXYCARBONYL-ETHOXY)-PROPOXY]-PROPIONIC ACID
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS886362-92-1
- Purity/Analytical Methods: >99.0%
886362-92-1 / 3-[3-(3-ethoxy-3-oxopropoxy)propoxy]propanoic acid
Basic Information
CAS
886362-92-1
Multi CAS
No
Molecular Formula
C11H20O6
Molecular Weight
248.270000
Exact Mass
248.125988
InChI
InChI=1S/C11H20O6/c1-2-17-11(14)5-9-16-7-3-6-15-8-4-10(12)13/h2-9H2,1H3,(H,12,13)
InChIKey
DIKOSIAXVQUXIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.76
TPSA
82.06
LogP / Solubility
WLOGP
0.84
MLOGP
0.74
Consensus LogP
0.53
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-3.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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