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

Introduction

CAS No. :	443913-73-3	MDL No. :	MFCD07772346
Formula :	C22H24BrFN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHTHHESEBZOYNR-UHFFFAOYSA-N
M.W :	475.35	Pubchem ID :	3081361
Synonyms :	ZD6474;CH 331;Zactima	Chemical Name :	N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	30
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 :	123.26
TPSA :	59.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.31
Log Po/w (XLOGP3) :	4.93
Log Po/w (WLOGP) :	5.04
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	4.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.89
Solubility :	0.00061 mg/ml ; 0.00000128 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000576 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.03
Solubility :	0.00000443 mg/ml ; 0.0000000093 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

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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