4-(4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide

Introduction

CAS No. :	301836-43-1	MDL No. :	MFCD09037526
Formula :	C23H18N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPDZHVCKYBCJHW-UHFFFAOYSA-N
M.W :	398.41	Pubchem ID :	6419753
Synonyms :	Casein Kinase I Inhibitor	Chemical Name :	4-(4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.66
TPSA :	103.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.022 mg/ml ; 0.0000552 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.015 mg/ml ; 0.0000376 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000438 mg/ml ; 0.000000011 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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