1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine fumarate

Introduction

CAS No. :	881681-01-2	MDL No. :	MFCD18633280
Formula :	C21H20FN3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROGSHYHKHPCCJW-WLHGVMLRSA-N
M.W :	461.46	Pubchem ID :	45375887
Synonyms :	TAK-438	Chemical Name :	1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine fumarate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	113.68
TPSA :	146.97 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	3.29 mg/ml ; 0.00713 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	6.69 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.46
Solubility :	0.000161 mg/ml ; 0.00000035 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

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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