CAS RN: 97744-77-9
4-Carboxymethyl-6,7-methylenedioxycoumarin
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTC1196
- Purity/Analytical Methods: >95.0%(T)
97744-77-9 / 2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetic acid
Basic Information
CAS
97744-77-9
Multi CAS
No
Molecular Formula
C12H8O6
Molecular Weight
248.190000
Exact Mass
248.032088
InChI
InChI=1S/C12H8O6/c13-11(14)1-6-2-12(15)18-8-4-10-9(3-7(6)8)16-5-17-10/h2-4H,1,5H2,(H,13,14)
InChIKey
PIHRLFGNZWHKIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.95
TPSA
85.97
LogP / Solubility
WLOGP
1.15
MLOGP
1.02
XLogP3
0.7
Consensus LogP
0.96
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42
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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