CAS RN: 6295-35-8
6-Methoxy-4-methylcoumarin
Product Availability
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4 package records1 with current stock2 grade groups
- Product code: ICTM1398
- Purity/Analytical Methods: >98.0%(GC)
6295-35-8 / 6-methoxy-4-methylchromen-2-one
Basic Information
CAS
6295-35-8
Multi CAS
Yes
Molecular Formula
C11H10O3
Molecular Weight
190.190000
Exact Mass
190.062994
InChI
InChI=1S/C11H10O3/c1-7-5-11(12)14-10-4-3-8(13-2)6-9(7)10/h3-6H,1-2H3
InChIKey
KNGPIBWCWOQBEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.77
TPSA
39.44
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
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
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
