N-(2-Methoxy-4-morpholinophenyl)-2-(pyridin-3-yl)thiazole-4-carboxamide

Introduction

CAS No. :	1042672-97-8	MDL No. :	MFCD22124485
Formula :	C20H20N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JQSRUVXPODZKAF-UHFFFAOYSA-N
M.W :	396.46	Pubchem ID :	44449392
Synonyms :		Chemical Name :	N-(2-Methoxy-4-morpholinophenyl)-2-(pyridin-3-yl)thiazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.78
TPSA :	104.82 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.052 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0211 mg/ml ; 0.0000532 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.2
Solubility :	0.000253 mg/ml ; 0.000000638 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:

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