CAS RN: 26402-22-2
Monocaprin
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTM1072
- Purity/Analytical Methods: >98.0%(GC)
26402-22-2 / 2,3-dihydroxypropyl decanoate
Basic Information
CAS
26402-22-2
Multi CAS
No
Molecular Formula
C13H26O4
Molecular Weight
246.340000
Exact Mass
246.183109
SMILES
CCCCCCCCCC(=O)OCC(CO)O
InChI
InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3
InChIKey
LKUNXBRZDFMZOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.66
TPSA
66.76
LogP / Solubility
WLOGP
2.02
MLOGP
1.79
XLogP3
3.1
Consensus LogP
2.3
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-2.79
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
2
