68441-17-8 / 6-hydroxy-5-methyl-4,11-dioxoundecanoic acid
Basic Information
CAS
68441-17-8
Multi CAS
No
Molecular Formula
C12H20O5
Molecular Weight
244.280000
Exact Mass
244.131074
InChI
InChI=1S/C12H20O5/c1-9(11(15)6-7-12(16)17)10(14)5-3-2-4-8-13/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKey
AZUZXOSWBOBCJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.58
TPSA
91.67
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
-0.2
Consensus LogP
0.67
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly 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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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