CAS RN: 119309-02-3
Atalantoflavone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS119309-02-3
- Purity/Analytical Methods: >99.0%
119309-02-3 / 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
atalantoflavone | Limonianin | 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
Basic Information
CAS
119309-02-3
Multi CAS
Yes
Molecular Formula
C20H16O5
Molecular Weight
336.300000
Exact Mass
336.099774
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C20H16O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
InChIKey
YEUHAZULDUVZLA-UHFFFAOYSA-N
Synonyms
atalantoflavone
Limonianin
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
5-Hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano(2,3-h)chromen-4-one
Physical Properties
Melting Point
289 - 290 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.99
TPSA
79.9
LogP / Solubility
WLOGP
4.06
MLOGP
3.59
XLogP3
3
Consensus LogP
3.55
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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