2-(2-Chloro-6-fluorophenyl)-5-((4-(morpholine-4-carbonyl)phenyl)amino)oxazole-4-carboxamide

Introduction

CAS No. :	1450881-55-6	MDL No. :	MFCD28502117
Formula :	C21H18ClFN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEDPDFHTQKEORT-UHFFFAOYSA-N
M.W :	444.84	Pubchem ID :	71727668
Synonyms :		Chemical Name :	2-(2-Chloro-6-fluorophenyl)-5-((4-(morpholine-4-carbonyl)phenyl)amino)oxazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.94
TPSA :	110.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00736 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00156 mg/ml ; 0.0000035 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.83
Solubility :	0.0000666 mg/ml ; 0.00000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

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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