768350-54-5|7-(Benzyloxy)-N-(4-bromo-2-fluorophenyl)-6-methoxyquinazolin-4-amine

Introduction

CAS No. :	768350-54-5	MDL No. :	MFCD19440903
Formula :	C22H17BrFN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPEHYJHYPMGWJC-UHFFFAOYSA-N
M.W :	454.29	Pubchem ID :	10623584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.09
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.21
TPSA :	56.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	5.64
Log Po/w (WLOGP) :	6.13
Log Po/w (MLOGP) :	4.32
Log Po/w (SILICOS-IT) :	5.22
Consensus Log Po/w :	5.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.38
Solubility :	0.000191 mg/ml ; 0.000000422 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.59
Solubility :	0.000118 mg/ml ; 0.00000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.69
Solubility :	0.000000093 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

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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