2-Bromo-4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol

Introduction

CAS No. :	211555-04-3	MDL No. :	MFCD02179366
Formula :	C16H14BrN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBIAKDAYHRWZCU-UHFFFAOYSA-N
M.W :	376.20	Pubchem ID :	3795
Synonyms :	JAK3 Inhibitor II;Janus-Associated Kinase 3 Inhibitor II;Janex1.	Chemical Name :	2-Bromo-4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.79
TPSA :	76.5 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00672 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00388 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.00016 mg/ml ; 0.000000426 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.66

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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