CAS RN: 1616345-41-5
MonoMethyl FuMarate-d3
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250918 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1616345-41-5
- Purity/Analytical Methods: >99.0%
1616345-41-5 / (E)-4-oxo-4-(trideuteriomethoxy)but-2-enoic acid
Basic Information
CAS
1616345-41-5
Multi CAS
No
Molecular Formula
C5H6O4
Molecular Weight
133.120000
Exact Mass
133.045439
SMILES
[2H]C([2H])([2H])OC(=O)/C=C/C(=O)O
InChI
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+/i1D3
InChIKey
NKHAVTQWNUWKEO-SMQGVBCRSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
28.79
TPSA
63.6
LogP / Solubility
WLOGP
-0.2
MLOGP
-0.18
XLogP3
0.4
Consensus LogP
0.01
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very 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)
-3.66
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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