4-Methylphenyl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-glucopyranoside

Introduction

CAS No. :	28244-94-2	MDL No. :	MFCD13182351
Formula :	C21H26O9S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRFOIRMXQHXTRL-ADAARDCZSA-N
M.W :	454.49	Pubchem ID :	10411640
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.52
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.73
TPSA :	139.73 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 :	Yes
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0314 mg/ml ; 0.0000691 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000546 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.16 mg/ml ; 0.000352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.42

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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