CAS RN: 6068-78-6
2′,3′-DIMETHOXY-3-HYDROXYFLAVONE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS6068-78-6
- Purity/Analytical Methods: >99.0%
6068-78-6 / 2-(3,4-dihydroxyphenyl)-3-hydroxychromen-4-one
Basic Information
CAS
6068-78-6
Multi CAS
Yes
Molecular Formula
C15H10O5
Molecular Weight
270.240000
Exact Mass
270.052823
InChI
InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H
InChIKey
KPGMHZQXQVDYNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
72.91
TPSA
90.9
LogP / Solubility
WLOGP
2.58
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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