N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine hydrochlo

Introduction

CAS No. :	524722-52-9	MDL No. :
Formula :	C22H25BrClFN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVBQCJXMSFJOFP-UHFFFAOYSA-N
M.W :	511.81	Pubchem ID :	23133323
Synonyms :		Chemical Name :	N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.23
TPSA :	59.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.73
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.91

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.61
Solubility :	0.000126 mg/ml ; 0.000000246 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.75
Solubility :	0.0000917 mg/ml ; 0.000000179 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.03
Solubility :	0.00000477 mg/ml ; 0.0000000093 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

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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