CAS RN: 2583-25-7
ALLYLMALONIC ACID
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2583-25-7
- Purity/Analytical Methods: >99.0%
2583-25-7 / 2-prop-2-enylpropanedioic acid
Basic Information
CAS
2583-25-7
Multi CAS
No
Molecular Formula
C6H8O4
Molecular Weight
144.120000
Exact Mass
144.042259
SMILES
C=CCC(C(=O)O)C(=O)O
InChI
InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)
InChIKey
ZDZVKPXKLLLOOA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.58
TPSA
74.6
LogP / Solubility
WLOGP
0.35
MLOGP
0.3
XLogP3
0.6
Consensus LogP
0.42
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.37
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)
-3.35
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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