CAS RN: 787-07-5
Diethyl succinosuccinate
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS787-07-5
- Purity/Analytical Methods: >99.0%
787-07-5 / diethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
Basic Information
CAS
787-07-5
Multi CAS
Yes
Molecular Formula
C12H16O6
Molecular Weight
256.250000
Exact Mass
256.094688
InChI
InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-8H,3-6H2,1-2H3
InChIKey
KSKWGMNRWCYVAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
59.49
TPSA
86.74
LogP / Solubility
WLOGP
0.28
MLOGP
0.25
XLogP3
0.3
Consensus LogP
0.28
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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