1,3,4,6-Tetra-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranose

Introduction

CAS No. :	10022-13-6	MDL No. :	MFCD00080781
Formula :	C22H23NO11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUXJAHFLYZUOPT-ACMVSEJYSA-N
M.W :	477.42	Pubchem ID :	2728904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	10
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.32
TPSA :	151.81 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	1.0

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	1.22 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.257 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	1.21 mg/ml ; 0.00254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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