![CAS 4439-68-3 4-Hydroxy-7-(hydroxymethyl)-5H-furo[3,2-g][1]benzopyran-5-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4439-68-3.gif)
CAS RN: 4439-68-3
4-Hydroxy-7-(hydroxymethyl)-5H-furo[3,2-g][1]benzopyran-5-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS4439-68-3
- Purity/Analytical Methods: >99.0%
4439-68-3 / 4-hydroxy-7-(hydroxymethyl)furo[3,2-g]chromen-5-one
Basic Information
CAS
4439-68-3
Multi CAS
No
Molecular Formula
C12H8O5
Molecular Weight
232.190000
Exact Mass
232.037173
InChI
InChI=1S/C12H8O5/c13-5-6-3-8(14)11-10(17-6)4-9-7(12(11)15)1-2-16-9/h1-4,13,15H,5H2
InChIKey
JSTOHOJGIQJEGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
59.84
TPSA
83.81
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
1.3
Consensus LogP
1.52
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
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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- Product Code: starshine_CAS4441-50-3
- Purity/Analytical method: >99.0%
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