CAS RN: 72420-38-3
ACIFRAN
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11 package records4 with current stock2 grade groups
- Product code: starshine_CAS72420-38-3
- Purity/Analytical Methods: >99.0%
72420-38-3 / 5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid
Basic Information
CAS
72420-38-3
Multi CAS
Yes
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
InChI
InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)
InChIKey
DFDGRKNOFOJBAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.6
TPSA
63.6
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
1.7
Consensus LogP
1.49
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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