CAS RN: 17022-31-0
ETHYL 2-PROPYLPENTANOATE
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS17022-31-0
- Purity/Analytical Methods: >99.0%
17022-31-0 / ethyl 2-propylpentanoate
Basic Information
CAS
17022-31-0
Multi CAS
No
Molecular Formula
C10H20O2
Molecular Weight
172.260000
Exact Mass
172.146330
SMILES
CCCC(CCC)C(=O)OCC
InChI
InChI=1S/C10H20O2/c1-4-7-9(8-5-2)10(11)12-6-3/h9H,4-8H2,1-3H3
InChIKey
WIKWUBHEBLFWHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
49.94
TPSA
26.3
LogP / Solubility
WLOGP
2.77
MLOGP
2.43
XLogP3
3.3
Consensus LogP
2.83
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly 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)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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