CAS RN: 425427-87-8
6-CHLORO-3-INDOXYL-BETA-D-CELLOBIOSIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS425427-87-8
- Purity/Analytical Methods: >99.0%
425427-87-8 / (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
425427-87-8
Multi CAS
Yes
Molecular Formula
C20H26CLNO11
Molecular Weight
491.900000
Exact Mass
491.119438
InChI
InChI=1S/C20H26ClNO11/c21-7-1-2-8-9(3-7)22-4-10(8)30-19-17(29)15(27)18(12(6-24)32-19)33-20-16(28)14(26)13(25)11(5-23)31-20/h1-4,11-20,22-29H,5-6H2/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChIKey
LPDLZDNDKZIJNA-NQXZFOFXSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
8
Molar refractivity
110.34
TPSA
194.32
LogP / Solubility
WLOGP
-2.18
MLOGP
-1.88
XLogP3
-1.6
Consensus LogP
-1.89
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-7.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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