![CAS 221002-11-5 2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-6-(4-hydroxyphenyl)-3-methoxy-5H-furo[3,2-g][1]benzopyran-5-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/221002-11-5.gif)
CAS RN: 221002-11-5
2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-6-(4-hydroxyphenyl)-3-methoxy-5H-furo[3,2-g][1]benzopyran-5-one
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS221002-11-5
- Purity/Analytical Methods: >99.0%
221002-11-5 / 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
Basic Information
CAS
221002-11-5
Multi CAS
No
Molecular Formula
C21H20O7
Molecular Weight
384.400000
Exact Mass
384.120903
SMILES
CC(C)(C1C(C2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)OC)O
InChI
InChI=1S/C21H20O7/c1-21(2,25)20-19(26-3)16-14(28-20)8-13-15(18(16)24)17(23)12(9-27-13)10-4-6-11(22)7-5-10/h4-9,19-20,22,24-25H,1-3H3
InChIKey
RAFBVESTDOVORR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
101.71
TPSA
109.36
LogP / Solubility
WLOGP
3.09
MLOGP
2.74
XLogP3
2.5
Consensus LogP
2.78
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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