(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-(((S)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)-6-(hydroxymethyl)tet

Introduction

CAS No. :	864070-44-0	MDL No. :
Formula :	C23H27ClO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBWASQILIWPZMG-QZMOQZSNSA-N
M.W :	450.91	Pubchem ID :	11949646
Synonyms :	BI 10773	Chemical Name :	(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-(((S)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	113.41
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 :	No
Log Kp (skin permeation) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0706 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0519 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0254 mg/ml ; 0.0000562 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:	P201-P202-P281-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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