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

Introduction

CAS No. :	183322-45-4	MDL No. :	MFCD01074805
Formula :	C16H15BrClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJOKWAWPAPMNIM-UHFFFAOYSA-N
M.W :	396.67	Pubchem ID :	11246488
Synonyms :	ZM 252868 Hydrochloride;AG1517 Hydrochloride;AG-1517;PD 153035 (hydrochloride);SU-5271 Hydrochloride;PD153035 Hydrochloride	Chemical Name :	N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	23
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 :	96.73
TPSA :	56.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.85
Log Po/w (WLOGP) :	4.96
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.000984 mg/ml ; 0.00000248 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.00068 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.96
Solubility :	0.0000437 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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