(S)-N-((1-(5-(4-Fluorophenyl)-2-methylthiazole-4-carbonyl)piperidin-2-yl)methyl)benzofuran-4-carboxa

Introduction

CAS No. :	380899-24-1	MDL No. :	MFCD18251524
Formula :	C26H24FN3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJXIUGNEAIHSBI-IBGZPJMESA-N
M.W :	477.55	Pubchem ID :	25195495
Synonyms :	GSK649868	Chemical Name :	(S)-N-((1-(5-(4-Fluorophenyl)-2-methylthiazole-4-carbonyl)piperidin-2-yl)methyl)benzofuran-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.69
TPSA :	103.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	5.47
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	6.04
Consensus Log Po/w :	4.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.000426 mg/ml ; 0.000000891 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.12
Solubility :	0.0000359 mg/ml ; 0.0000000751 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.58
Solubility :	0.00000126 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.31

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

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