CAS RN: 2284-31-3
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2284-31-3
- Purity/Analytical Methods: >99.0%
2284-31-3 / 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Basic Information
CAS
2284-31-3
Multi CAS
No
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
InChIKey
FPIOBTBNRZPWJW-UHFFFAOYSA-N
Physical Properties
Melting Point
272 - 273 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
79.47
TPSA
100.13
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
2.6
Consensus LogP
2.49
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 228544-65-8 N-[2,6-BIS(1-METHYLETHYL)PHENYL]-N’-[4-[(4-NITROPHENYL)THIO]PHENYL]UREA molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/228544-65-8.gif)
