CAS RN: 24211-30-1
6,8-DIMETHYL-4′,5,7-TRIHYDROXYFLAVANONE
Product Availability
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS24211-30-1
- Purity/Analytical Methods: >99.0%
24211-30-1 / 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Basic Information
CAS
24211-30-1
Multi CAS
No
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
SMILES
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)C)O
InChI
InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3
InChIKey
DYHOLQACRGJEHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
79.67
TPSA
86.99
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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