CAS RN: 52811-37-7
Cearoin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS52811-37-7
- Purity/Analytical Methods: >99.0%
52811-37-7 / (2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone
Basic Information
CAS
52811-37-7
Multi CAS
No
Molecular Formula
C14H12O4
Molecular Weight
244.240000
Exact Mass
244.073559
InChI
InChI=1S/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3
InChIKey
NFJVELXCUBWAFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.2
TPSA
66.76
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
3.1
Consensus LogP
2.5
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 52814-38-7 2-[2-(tetrahydrofurfuryloxy)ethoxy]ethanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/52814-38-7.gif)
