CAS RN: 183875-28-7
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-β-D-galactopyranoside
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTP2078
183875-28-7 / [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
Basic Information
CAS
183875-28-7
Multi CAS
No
Molecular Formula
C35H36O6S
Molecular Weight
584.700000
Exact Mass
584.223260
SMILES
CC(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1SC2=CC=CC=C2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C35H36O6S/c1-26(36)40-34-33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(25-37-22-27-14-6-2-7-15-27)41-35(34)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3/t31-,32+,33+,34-,35+/m1/s1
InChIKey
IKFDEPUTIUTSLC-NVCPMKERSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
13
H-bond acceptors
7
Molar refractivity
162.65
TPSA
63.22
LogP / Solubility
WLOGP
6.82
MLOGP
6.05
XLogP3
6.4
Consensus LogP
6.42
Log S (ESOL)
-7.33
Class (ESOL)
Insoluble
Log S (Ali)
-9.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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