CAS RN: 30828-09-2
4-Oxododecanedioic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS30828-09-2
- Purity/Analytical Methods: >99.0%
30828-09-2 / 4-oxododecanedioic acid
Basic Information
CAS
30828-09-2
Multi CAS
No
Molecular Formula
C12H20O5
Molecular Weight
244.280000
Exact Mass
244.131074
InChI
InChI=1S/C12H20O5/c13-10(8-9-12(16)17)6-4-2-1-3-5-7-11(14)15/h1-9H2,(H,14,15)(H,16,17)
InChIKey
HHXMOTDTSDYYEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.75
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.83
TPSA
91.67
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
1.1
Consensus LogP
1.77
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly 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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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