6-(2-(tert-Butyl)-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline

Introduction

CAS No. :	356559-20-1	MDL No. :	MFCD11045307
Formula :	C21H21N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKPQHFZUICCZHF-UHFFFAOYSA-N
M.W :	343.42	Pubchem ID :	9967941
Synonyms :	TGF-β RI Kinase Inhibitor VIII	Chemical Name :	6-(2-(tert-Butyl)-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.24
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.59
TPSA :	67.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	5.2
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00647 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00489 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.39
Solubility :	0.0000014 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.37

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