Ethyl 3-(4-methoxyphenyl)isoxazole-5-carboxylate

Introduction

CAS No. :	376623-69-7	MDL No. :	MFCD08446406
Formula :	C13H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNEYQBSORYQAPC-UHFFFAOYSA-N
M.W :	247.25	Pubchem ID :	776513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.52
TPSA :	61.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.196 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.08 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0105 mg/ml ; 0.0000427 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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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