4-(4-((4-((3-Acrylamidophenyl)amino)-5-fluoropyrimidin-2-yl)amino)phenoxy)-N-methylpicolinamide

Introduction

CAS No. :	1202759-32-7	MDL No. :	MFCD26405992
Formula :	C26H22FN7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVLHQJDAUIPZFH-UHFFFAOYSA-N
M.W :	499.50	Pubchem ID :	59174579
Synonyms :		Chemical Name :	4-(4-((4-((3-Acrylamidophenyl)amino)-5-fluoropyrimidin-2-yl)amino)phenoxy)-N-methylpicolinamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	137.03
TPSA :	130.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00361 mg/ml ; 0.00000722 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.32
Solubility :	0.000238 mg/ml ; 0.000000477 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.61
Solubility :	0.000000122 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.67

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine