2-(4-(4-Ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl)-N-(5-(1,1,1-trifluoro-2-methylpropan-2

Introduction

CAS No. :	1627856-64-7	MDL No. :	MFCD30747847
Formula :	C22H21F4N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDXKJSSOUXWLDB-UHFFFAOYSA-N
M.W :	467.41	Pubchem ID :	78427026
Synonyms :	RET KInase inhibitor 1;​RET Kinase Inhibitor 1	Chemical Name :	2-(4-(4-Ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl)-N-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.32
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.08
TPSA :	97.22 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	6.08
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	5.79
Consensus Log Po/w :	4.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.0104 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.00371 mg/ml ; 0.00000794 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.59
Solubility :	0.0000012 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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