(2S,3R,4R,5S,6R)-2-(3-(Benzo[b]thiophen-2-ylmethyl)-4-fluorophenyl)-6-(hydroxymethyl)tetrahydro-2H-p

Introduction

CAS No. :	761423-87-4	MDL No. :	MFCD19443744
Formula :	C21H21FO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	404.45	Pubchem ID :	-
Synonyms :	ASP1941	Chemical Name :	(2S,3R,4R,5S,6R)-2-(3-(Benzo[b]thiophen-2-ylmethyl)-4-fluorophenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	103.86
TPSA :	118.39 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0336 mg/ml ; 0.0000831 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.67
Solubility :	0.00858 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.0116 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.67

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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