1-(Isoxazol-5-yl)ethanone

Introduction

CAS No. :	88511-38-0	MDL No. :	MFCD16619203
Formula :	C5H5NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GKUBGXGRJNAABQ-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	20298886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.7
TPSA :	43.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	7.49 mg/ml ; 0.0675 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	15.3 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	3.41 mg/ml ; 0.0307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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