![CAS 126221-40-7 [8,8′-Bi-2H-1-benzopyran]-2,2′-dione, 7-[(6-deoxy-α-L-mannopyranosyl)oxy]-7′-hydroxy-, (8R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126221-40-7.gif)
CAS RN: 126221-40-7
[8,8′-Bi-2H-1-benzopyran]-2,2′-dione, 7-[(6-deoxy-α-L-mannopyranosyl)oxy]-7′-hydroxy-, (8R)-
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS126221-40-7
- Purity/Analytical Methods: >99.0%
126221-40-7 / 7-hydroxy-8-[2-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-8-yl]chromen-2-one
Basic Information
CAS
126221-40-7
Multi CAS
No
Molecular Formula
C24H20O10
Molecular Weight
468.400000
Exact Mass
468.105647
SMILES
CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C=CC(=O)O3)C4=C(C=CC5=C4OC(=O)C=C5)O)O)O)O
InChI
InChI=1S/C24H20O10/c1-10-19(28)20(29)21(30)24(31-10)32-14-7-3-12-5-9-16(27)34-23(12)18(14)17-13(25)6-2-11-4-8-15(26)33-22(11)17/h2-10,19-21,24-25,28-30H,1H3
InChIKey
DQEAAVKYRCHQOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
20
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
4
Molar refractivity
118.61
TPSA
159.8
LogP / Solubility
WLOGP
1.48
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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