6-[5-Fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]ox

Introduction

CAS No. :	841290-80-0	MDL No. :
Formula :	C22H23FN6O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHHQJBCNYHBUSI-UHFFFAOYSA-N
M.W :	470.45	Pubchem ID :	11213558
Synonyms :	R406;free base	Chemical Name :	6-[5-Fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	124.82
TPSA :	128.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.0106 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.00155 mg/ml ; 0.00000329 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000553 mg/ml ; 0.0000000117 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.86

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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