Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
56441-69-1 / ethyl 2-(4-phenylmethoxyphenyl)acetate
Basic Information
CAS
56441-69-1
Multi CAS
No
Molecular Formula
C17H18O3
Molecular Weight
270.320000
Exact Mass
270.125594
InChI
InChI=1S/C17H18O3/c1-2-19-17(18)12-14-8-10-16(11-9-14)20-13-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKey
MMKJGLKGTNSPFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
77.55
TPSA
35.53
LogP / Solubility
WLOGP
3.37
MLOGP
2.98
XLogP3
3.4
Consensus LogP
3.25
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly 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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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