CAS RN: 59282-56-3
LINDLEYIN, Analytical reference
Product Availability
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3 package records1 with current stock1 grade group
- Product code: LINL889735
59282-56-3 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Basic Information
CAS
59282-56-3
Multi CAS
Yes
Molecular Formula
C23H26O11
Molecular Weight
478.400000
Exact Mass
478.147512
InChI
InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1
InChIKey
BJYRNIFAMMOVGW-OXUVVOBNSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
6
Molar refractivity
114.47
TPSA
183.21
LogP / Solubility
WLOGP
0.37
MLOGP
0.36
XLogP3
0.3
Consensus LogP
0.34
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.38
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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