Isoxazole

Introduction

CAS No. :	288-14-2	MDL No. :	MFCD00003149
Formula :	C3H3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTAPFRYPJLPFDF-UHFFFAOYSA-N
M.W :	69.06	Pubchem ID :	9254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	16.5
TPSA :	26.03 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.73
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	6.03 mg/ml ; 0.0874 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	45.5 mg/ml ; 0.659 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	5.6 mg/ml ; 0.0811 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P210-P233-P370+P378-P303+P361+P353-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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