CAS RN: 628-90-0
2,4,6-Trioxaheptane
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS628-90-0
- Purity/Analytical Methods: >99.0%
628-90-0 / methoxy(methoxymethoxy)methane
Basic Information
CAS
628-90-0
Multi CAS
No
Molecular Formula
C4H10O3
Molecular Weight
106.120000
Exact Mass
106.062994
InChI
InChI=1S/C4H10O3/c1-5-3-7-4-6-2/h3-4H2,1-2H3
InChIKey
NSPJNIDYTSSIIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
24.84
TPSA
27.69
LogP / Solubility
WLOGP
0.21
MLOGP
0.17
Consensus LogP
0.13
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1
Class (SILICOS-IT)
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)
-3.22
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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