CAS RN: 28217-60-9
Phlorin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS28217-60-9
- Purity/Analytical Methods: >99.0%
28217-60-9 / (2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
28217-60-9
Multi CAS
Yes
Molecular Formula
C12H16O8
Molecular Weight
288.250000
Exact Mass
288.084517
InChI
InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
WXTPOHDTGNYFSB-RMPHRYRLSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
6
Molar refractivity
64.17
TPSA
139.84
LogP / Solubility
WLOGP
-1.72
MLOGP
-1.51
XLogP3
-1.2
Consensus LogP
-1.48
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-5.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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