Ethyl 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate

Introduction

CAS No. :	99367-44-9	MDL No. :	MFCD20441302
Formula :	C12H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZYYPTIVTNFIOR-UHFFFAOYSA-N
M.W :	248.24	Pubchem ID :	13407471
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.31
TPSA :	74.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.469 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.185 mg/ml ; 0.000745 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0249 mg/ml ; 0.0001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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