N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine

Introduction

CAS No. :	153436-54-5	MDL No. :	MFCD00934896
Formula :	C16H14BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSPANGZZENHZNJ-UHFFFAOYSA-N
M.W :	360.21	Pubchem ID :	4705
Synonyms :	AG1517;ZM 252868;NSC 669364;SU-5271	Chemical Name :	N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.77
TPSA :	56.27 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 :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00455 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00418 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.96
Solubility :	0.0000397 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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