2,3,4,6-Tetra-O-acetyl-α-D-galactopyranosyl bromide

Introduction

CAS No. :	3068-32-4	MDL No. :	MFCD00063686
Formula :	C14H19BrO9	Boiling Point :	-
Linear Structure Formula :	(CH3CO2)3C5H5O(CH2O2CCH3)Br	InChI Key :	-
M.W :	411.20	Pubchem ID :	-
Synonyms :	Acetylbromogalactose;Acetobromogalactose	Chemical Name :	2,3,4,6-Tetra-O-acetyl-α-D-galactopyranosyl bromide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.39
TPSA :	114.43 Ų

Pharmacokinetics

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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.748 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.127 mg/ml ; 0.000308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	19.2 mg/ml ; 0.0467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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