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CAS 313254-94-3 ethyl 5-(2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl)furan-2-carboxylate molecular structure lightbox
CAS RN: 313254-94-3

ethyl 5-(2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl)furan-2-carboxylate

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  • Product code: starshine_CAS313254-94-3
  • Purity/Analytical Methods: >99.0%
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313254-94-3 / ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate

Standard CAS: 313254-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
313254-94-3
Multi CAS
No
Molecular Formula
C15H14O7
Molecular Weight
306.270000
Exact Mass
306.073953
InChI
InChI=1S/C15H14O7/c1-2-21-15(20)12-6-3-8(22-12)7-11(17)9-4-5-10(16)14(19)13(9)18/h3-6,16,18-19H,2,7H2,1H3
InChIKey
IIDUJWIVMGALOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
74.14
TPSA
117.2

LogP / Solubility

WLOGP
2
MLOGP
1.77
XLogP3
2.3
Consensus LogP
2.02
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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