CAS RN: 3992-48-1
1,8-Diacetoxyoctane
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTO0275
3992-48-1 / 8-acetyloxyoctyl acetate
Basic Information
CAS
3992-48-1
Multi CAS
Yes
Molecular Formula
C12H22O4
Molecular Weight
230.300000
Exact Mass
230.151809
InChI
InChI=1S/C12H22O4/c1-11(13)15-9-7-5-3-4-6-8-10-16-12(2)14/h3-10H2,1-2H3
InChIKey
MDHIGESKEUQAEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
60.97
TPSA
52.6
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.5
Consensus LogP
2.37
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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