Methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate

Introduction

CAS No. :	478336-92-4	MDL No. :	MFCD22376813
Formula :	C12H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIXMJTYHQHQJLU-UHFFFAOYSA-N
M.W :	235.24	Pubchem ID :	4633677
Synonyms :	MIF Antagonist;Macrophage Migration Inhibitory Factor	Chemical Name :	Methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.73
TPSA :	68.12 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) :	1.85
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.75 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.05 mg/ml ; 0.00445 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.487 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

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

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