Ethyl 5-ethyl-1,2,4-oxadiazole-3-carboxylate

Introduction

CAS No. :	1245645-77-5	MDL No. :	MFCD17011733
Formula :	C7H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWXGONDMMURUGN-UHFFFAOYSA-N
M.W :	170.17	Pubchem ID :	46835430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.16
TPSA :	65.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.13 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-2.51
Solubility :	0.528 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.25 mg/ml ; 0.00735 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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

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