CAS RN: 92157-15-8
ETHYL-2 6-DIETHOXYBENZOATE 97
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS92157-15-8
- Purity/Analytical Methods: >99.0%
92157-15-8 / ethyl 2,6-diethoxybenzoate
Basic Information
CAS
92157-15-8
Multi CAS
No
Molecular Formula
C13H18O4
Molecular Weight
238.280000
Exact Mass
238.120509
InChI
InChI=1S/C13H18O4/c1-4-15-10-8-7-9-11(16-5-2)12(10)13(14)17-6-3/h7-9H,4-6H2,1-3H3
InChIKey
QMVQTFWOHMQDQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
64.74
TPSA
44.76
LogP / Solubility
WLOGP
2.66
MLOGP
2.35
XLogP3
2.8
Consensus LogP
2.6
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 92180-79-5 2-AMINO-3,7,8-TRIMETHYL-3H-IMIDAZO[4,5-F]QUINOXALINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/92180-79-5.gif)