Ethyl isoxazole-5-carboxylate

Introduction

CAS No. :	173850-41-4	MDL No. :	MFCD18830699
Formula :	C6H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOWMDIFULFYASV-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	10701915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.59
TPSA :	52.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	4.82 mg/ml ; 0.0342 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	3.51 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	2.86 mg/ml ; 0.0203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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