CAS RN: 87075-18-1
Isolindleyin
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS87075-18-1
- Purity/Analytical Methods: >99.0%
87075-18-1 / [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
Basic Information
CAS
87075-18-1
Multi CAS
Yes
Molecular Formula
C23H26O11
Molecular Weight
478.400000
Exact Mass
478.147512
InChI
InChI=1S/C23H26O11/c1-11(25)2-3-12-4-6-14(7-5-12)32-23-21(20(30)19(29)17(10-24)33-23)34-22(31)13-8-15(26)18(28)16(27)9-13/h4-9,17,19-21,23-24,26-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1
InChIKey
KHUVRRVIZOSFTI-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
0.8
Consensus LogP
0.51
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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