(E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enam

Introduction

CAS No. :	257933-82-7	MDL No. :	MFCD09837868
Formula :	C24H23ClFN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVUNYSQLFKLYNI-AATRIKPKSA-N
M.W :	467.92	Pubchem ID :	6445562
Synonyms :	EKB-569;WAY-EKB 569;WAY-172569	Chemical Name :	(E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.23
TPSA :	90.28 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	5.33
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.1

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 :	0.00201 mg/ml ; 0.0000043 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.16
Solubility :	0.000325 mg/ml ; 0.000000695 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.25
Solubility :	0.00000266 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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