CAS RN: 3250-73-5
2-(2-Ethoxyphenoxy)Ethanol
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2 package records1 with current stock1 grade group
3250-73-5 / 2-(2-ethoxyphenoxy)ethanol
2-(2-ethoxyphenoxy)ethanol | Ethanol, 2-(2-ethoxyphenoxy)- | MFCD09675039
Basic Information
CAS
3250-73-5
Multi CAS
No
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
SMILES
CCOC1=CC=CC=C1OCCO
InChI
InChI=1S/C10H14O3/c1-2-12-9-5-3-4-6-10(9)13-8-7-11/h3-6,11H,2,7-8H2,1H3
InChIKey
KOFVDOFNEZNSKF-UHFFFAOYSA-N
Synonyms
2-(2-ethoxyphenoxy)ethanol
Ethanol, 2-(2-ethoxyphenoxy)-
MFCD09675039
2-(2-ethoxyphenoxy)ethan-1-ol
2-(2-ethoxy-phenoxy)-ethanol
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.19
TPSA
38.69
LogP / Solubility
WLOGP
1.46
MLOGP
1.28
XLogP3
1.4
Consensus LogP
1.38
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
