6,7-Dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine

Introduction

CAS No. :	179248-59-0	MDL No. :	MFCD01815300
Formula :	C22H19N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMWVGXGXHPOEPT-UHFFFAOYSA-N
M.W :	373.40	Pubchem ID :	1474853
Synonyms :	Src Kinase Inhibitor 1;Src-l1;Src I1;Src Kinase Inhibitor I	Chemical Name :	6,7-Dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	28
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 :	108.58
TPSA :	65.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.42
Solubility :	0.00142 mg/ml ; 0.00000379 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000373 mg/ml ; 0.000000998 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.35
Solubility :	0.00000166 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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