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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
16909-78-7 / [2-hydroxy-4-(2-hydroxyethoxy)phenyl]-phenylmethanone
Basic Information
CAS
16909-78-7
Multi CAS
No
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OCCO)O
InChI
InChI=1S/C15H14O4/c16-8-9-19-12-6-7-13(14(17)10-12)15(18)11-4-2-1-3-5-11/h1-7,10,16-17H,8-9H2
InChIKey
SCMSRHIBVBIECI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.56
TPSA
66.76
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
3
Consensus LogP
2.25
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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