1034305-23-1 (2S,3R,4S,5S,6R)-2-(3-(Benzo[b]thiophen-2-ylmethyl)-4-fluorophenyl)-6-(hydroxymethyl)-2

Introduction

CAS No. :	1034305-23-1	MDL No. :	MFCD28388327
Formula :	C22H23FO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBFQHCJIYXXZRZ-VOFPXKNKSA-N
M.W :	434.48	Pubchem ID :	68587726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	109.63
TPSA :	127.62 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0406 mg/ml ; 0.0000935 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.0102 mg/ml ; 0.0000235 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00597 mg/ml ; 0.0000137 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.96

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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