4-((6,7-Dimethoxyquinazolin-4-yl)amino)phenol

Introduction

CAS No. :	202475-60-3	MDL No. :	MFCD01862614
Formula :	C16H15N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOZUXBLMYUPGPZ-UHFFFAOYSA-N
M.W :	297.31	Pubchem ID :	3794
Synonyms :	Jak3 inhibitor I;WHI-P131;WHI-P131, WHI P-131, WHI P131, Janex 1	Chemical Name :	4-((6,7-Dimethoxyquinazolin-4-yl)amino)phenol

Physicochemical Properties

Num. heavy atoms :	22
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 :	84.09
TPSA :	76.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0422 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0159 mg/ml ; 0.0000536 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000804 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine