CAS RN: 57803-07-3
6,7-DIMETHYL-4-OXO-4H-CHROMENE-3-CARBALDEHYDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS57803-07-3
- Purity/Analytical Methods: >99.0%
57803-07-3 / 6,7-dimethyl-4-oxochromene-3-carbaldehyde
Basic Information
CAS
57803-07-3
Multi CAS
No
Molecular Formula
C12H10O3
Molecular Weight
202.210000
Exact Mass
202.062994
InChI
InChI=1S/C12H10O3/c1-7-3-10-11(4-8(7)2)15-6-9(5-13)12(10)14/h3-6H,1-2H3
InChIKey
XDRXIOAFMFRNOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
57.35
TPSA
47.28
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
1.9
Consensus LogP
2.03
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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