CAS RN: 2311-59-3
N-CAPRIC ACID ISOPROPYL ESTER
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2311-59-3
- Purity/Analytical Methods: >99.0%
2311-59-3 / propan-2-yl decanoate
Basic Information
CAS
2311-59-3
Multi CAS
No
Molecular Formula
C13H26O2
Molecular Weight
214.340000
Exact Mass
214.193280
SMILES
CCCCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3
InChIKey
PKPPDYGHKDIKBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
63.84
TPSA
26.3
LogP / Solubility
WLOGP
4.08
MLOGP
3.59
XLogP3
5
Consensus LogP
4.22
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
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)
-1.13
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
1.5
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