N-(2,5-Difluoro-4-((2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)oxy)phenyl)-N-phenylcyclopropane-1,1-di

Introduction

CAS No. :	1225278-16-9	MDL No. :	MFCD22571733
Formula :	C26H21F2N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWOXKWLDMLMYQY-UHFFFAOYSA-N
M.W :	489.47	Pubchem ID :	46208890
Synonyms :	PDGFR inhibitor 1	Chemical Name :	N-(2,5-Difluoro-4-((2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)oxy)phenyl)-N-phenylcyclopropane-1,1-dicarboxamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.15
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.54
TPSA :	98.14 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	5.31
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00201 mg/ml ; 0.0000041 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.95
Solubility :	0.00055 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.93
Solubility :	0.000000578 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.41

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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