N-(3-((5-Chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)oxy)phenyl)acryl

Introduction

CAS No. :	1213269-23-8	MDL No. :	MFCD16621244
Formula :	C25H27ClN6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITTRLTNMFYIYPA-UHFFFAOYSA-N
M.W :	494.97	Pubchem ID :	44607530
Synonyms :		Chemical Name :	N-(3-((5-Chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.24
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	144.5
TPSA :	91.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00213 mg/ml ; 0.0000043 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.88
Solubility :	0.000653 mg/ml ; 0.00000132 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.0000107 mg/ml ; 0.0000000216 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.9

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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