CAS RN: 1449384-21-7
Boeravinone O
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1449384-21-7
- Purity/Analytical Methods: >99.0%
1449384-21-7 / 4,6,11-trihydroxy-9-methoxy-6H-chromeno[3,4-b]chromen-12-one
Basic Information
CAS
1449384-21-7
Multi CAS
No
Molecular Formula
C17H12O7
Molecular Weight
328.270000
Exact Mass
328.058303
SMILES
COC1=CC(=C2C(=C1)OC3=C(C2=O)C4=C(C(=CC=C4)O)OC3O)O
InChI
InChI=1S/C17H12O7/c1-22-7-5-10(19)13-11(6-7)23-16-12(14(13)20)8-3-2-4-9(18)15(8)24-17(16)21/h2-6,17-19,21H,1H3
InChIKey
HIHQFLYPSJTPSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
3
Molar refractivity
83.39
TPSA
109.36
LogP / Solubility
WLOGP
2.26
MLOGP
2.01
XLogP3
2
Consensus LogP
2.09
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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