CAS RN: 24404-53-3
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-β-D-galactopyranoside
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTP1477
- Purity/Analytical Methods: >98.0%(HPLC)
24404-53-3 / (3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
Basic Information
CAS
24404-53-3
Multi CAS
No
Molecular Formula
C20H24O9S
Molecular Weight
440.500000
Exact Mass
440.114104
SMILES
CC(=O)OCC1C(C(C(C(O1)SC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C20H24O9S/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3
InChIKey
JCKOUAWEMPKIAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
10
Molar refractivity
104.26
TPSA
114.43
LogP / Solubility
WLOGP
1.86
MLOGP
1.67
XLogP3
2.9
Consensus LogP
2.14
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-4.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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