Ethyl 5-(tert-butyl)isoxazole-3-carboxylate

Introduction

CAS No. :	91252-54-9	MDL No. :	MFCD00085057
Formula :	C10H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDLIJPQDQLVOMY-UHFFFAOYSA-N
M.W :	197.23	Pubchem ID :	16765306
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.86
TPSA :	52.33 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.376 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0824 mg/ml ; 0.000418 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.23 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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