Ethyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D-thioglucopyranoside

Introduction

CAS No. :	99409-32-2	MDL No. :	MFCD15144989
Formula :	C22H25NO9S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGCHNHSVSFNZPW-UGVAJALESA-N
M.W :	479.50	Pubchem ID :	11038150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.63
TPSA :	150.81 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.229 mg/ml ; 0.000478 mol/l
Class :	Soluble
Log S (Ali) :	-4.42
Solubility :	0.0182 mg/ml ; 0.000038 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.182 mg/ml ; 0.00038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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