CAS RN: 56949-63-4
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250117 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS56949-63-4
- Purity/Analytical Methods: >99.0%
56949-63-4 / 2-(2-benzylphenoxy)ethanol
Basic Information
CAS
56949-63-4
Multi CAS
No
Molecular Formula
C15H16O2
Molecular Weight
228.290000
Exact Mass
228.115030
InChI
InChI=1S/C15H16O2/c16-10-11-17-15-9-5-4-8-14(15)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2
InChIKey
GNGDSXKYHXETLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.27
TPSA
29.46
LogP / Solubility
WLOGP
2.65
MLOGP
2.33
XLogP3
3.1
Consensus LogP
2.69
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
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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