N-(2-((6-(3-(2,6-Dichloro-3,5-dimethoxyphenyl)-1-methylureido)pyrimidin-4-yl)amino)-5-(4-ethylpipera

Introduction

CAS No. :	1702259-66-2	MDL No. :	MFCD30377210
Formula :	C29H34Cl2N8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBWRLLRCTIYXDW-UHFFFAOYSA-N
M.W :	629.54	Pubchem ID :	118029202
Synonyms :		Chemical Name :	N-(2-((6-(3-(2,6-Dichloro-3,5-dimethoxyphenyl)-1-methylureido)pyrimidin-4-yl)amino)-5-(4-ethylpiperazin-1-yl)phenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	177.92
TPSA :	124.19 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.16
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	3.72

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.98
Solubility :	0.00066 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.75
Solubility :	0.000113 mg/ml ; 0.00000018 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.63
Solubility :	0.00000148 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.58

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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