![CAS 80879-63-6 1,5-dideoxy-1,5-[[2-[4-(ethoxycarbonyl)phenoxy]ethyl]imino]-D-glucitol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80879-63-6.gif)
CAS RN: 80879-63-6
1,5-dideoxy-1,5-[[2-[4-(ethoxycarbonyl)phenoxy]ethyl]imino]-D-glucitol
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS80879-63-6
- Purity/Analytical Methods: >99.0%
80879-63-6 / ethyl 4-[2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy]benzoate
Basic Information
CAS
80879-63-6
Multi CAS
Yes
Molecular Formula
C17H25NO7
Molecular Weight
355.400000
Exact Mass
355.163102
InChI
InChI=1S/C17H25NO7/c1-2-24-17(23)11-3-5-12(6-4-11)25-8-7-18-9-14(20)16(22)15(21)13(18)10-19/h3-6,13-16,19-22H,2,7-10H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKey
NWWORXYTJRPSMC-QKPAOTATSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
4
Molar refractivity
88.36
TPSA
119.69
LogP / Solubility
WLOGP
-1
MLOGP
-0.86
Consensus LogP
-0.62
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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