(4-((4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-2-fluoro-5-methoxyphenyl)(morpholino)me

Introduction

CAS No. :	1351761-44-8	MDL No. :	MFCD25977005
Formula :	C19H21F4N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCFLWTZSJYBCPF-UHFFFAOYSA-N
M.W :	443.40	Pubchem ID :	58539171
Synonyms :		Chemical Name :	(4-((4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-2-fluoro-5-methoxyphenyl)(morpholino)methanone

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.54
TPSA :	88.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.72
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0343 mg/ml ; 0.0000774 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0213 mg/ml ; 0.0000481 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000187 mg/ml ; 0.000000422 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.25

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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