3-(Pyridin-4-yl)isoxazol-5(4H)-one

Introduction

CAS No. :	101084-52-0	MDL No. :	MFCD01936026
Formula :	C8H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GMEKULAASCJPNF-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	2764799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.0
TPSA :	51.55 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.23 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.25 mg/ml ; 0.0447 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.505 mg/ml ; 0.00311 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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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