N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide

Introduction

CAS No. :	267243-28-7	MDL No. :	MFCD09837878
Formula :	C24H25ClFN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	485.94	Pubchem ID :	-
Synonyms :	CI-1033;PD-183805	Chemical Name :	N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.81
TPSA :	88.61 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.17
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00488 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00169 mg/ml ; 0.00000348 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.22
Solubility :	0.00000295 mg/ml ; 0.0000000061 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.48

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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