Methyl 5-(furan-2-yl)isoxazole-3-carboxylate

Introduction

CAS No. :	33545-41-4	MDL No. :	MFCD03778977
Formula :	C9H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTEZSUGFQUZAQW-UHFFFAOYSA-N
M.W :	193.16	Pubchem ID :	5214769
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.48
TPSA :	65.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.22 mg/ml ; 0.00631 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.977 mg/ml ; 0.00506 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.173 mg/ml ; 0.000893 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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

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