6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,

Introduction

CAS No. :	841290-81-1	MDL No. :	MFCD18385012
Formula :	C28H29FN6O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXDRJPYSTZHIOE-UHFFFAOYSA-N
M.W :	628.63	Pubchem ID :	11984591
Synonyms :		Chemical Name :	6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one benzenesulfonate

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.21
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	4.0
Molar Refractivity :	161.12
TPSA :	191.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	3.16

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000637 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.5
Solubility :	0.0000201 mg/ml ; 0.000000032 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000739 mg/ml ; 0.0000000117 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.5

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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