4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one

Introduction

CAS No. :	15646-46-5	MDL No. :	MFCD00003204
Formula :	C12H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	217.22	Pubchem ID :	-
Synonyms :		Chemical Name :	4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.24
TPSA :	47.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.593 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.439 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0753 mg/ml ; 0.000347 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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