4-Aminoisoxazolidin-3-one

Introduction

CAS No. :	68-39-3	MDL No. :	MFCD00064323
Formula :	C3H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DYDCUQKUCUHJBH-UHFFFAOYSA-N
M.W :	102.09	Pubchem ID :	401
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.13
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	-1.51
Log Po/w (WLOGP) :	-2.01
Log Po/w (MLOGP) :	-1.68
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	-1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.48
Solubility :	307.0 mg/ml ; 3.01 mol/l
Class :	Highly soluble
Log S (Ali) :	0.66
Solubility :	471.0 mg/ml ; 4.62 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.27
Solubility :	192.0 mg/ml ; 1.88 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

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

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