CAS RN: 7734-80-7
Coumarin-6-carboxylic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS7734-80-7
- Purity/Analytical Methods: >99.0%
7734-80-7 / 2-oxochromene-6-carboxylic acid
Basic Information
CAS
7734-80-7
Multi CAS
Yes
Molecular Formula
C10H6O4
Molecular Weight
190.150000
Exact Mass
190.026609
InChI
InChI=1S/C10H6O4/c11-9-4-2-6-5-7(10(12)13)1-3-8(6)14-9/h1-5H,(H,12,13)
InChIKey
GEFDYGOYVXEKBE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.44
TPSA
67.51
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
0.9
Consensus LogP
1.23
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
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
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