1-(4-((2-Aminopyrimidin-4-yl)oxy)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)ph

Introduction

CAS No. :	853299-07-7	MDL No. :	MFCD19443769
Formula :	C24H26F3N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWDLXPJQFNVTNL-UHFFFAOYSA-N
M.W :	501.50	Pubchem ID :	11260561
Synonyms :	K03861	Chemical Name :	1-(4-((2-Aminopyrimidin-4-yl)oxy)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	137.18
TPSA :	108.64 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.016 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00895 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.4
Solubility :	0.0000199 mg/ml ; 0.0000000397 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.53

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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