40019-21-4 Ethyl 3-methyl-1,2,4-oxadiazole-5-carboxylate

Introduction

CAS No. :	40019-21-4	MDL No. :	MFCD08275042
Formula :	C6H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPNCRQZLESKCGY-UHFFFAOYSA-N
M.W :	156.14	Pubchem ID :	21498827
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.35
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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.63 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.39 mg/ml ; 0.00887 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.98 mg/ml ; 0.0191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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