(2S,3R,4S,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyra

Introduction

CAS No. :	714269-57-5	MDL No. :	MFCD27923102
Formula :	C22H27ClO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKTWLVVOULBRDU-BDHVOXNPSA-N
M.W :	438.90	Pubchem ID :	24807437
Synonyms :		Chemical Name :	(2S,3R,4S,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	110.6
TPSA :	108.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0816 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0408 mg/ml ; 0.0000929 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00725 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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