Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate

Introduction

CAS No. :	123770-62-7	MDL No. :	MFCD08273501
Formula :	C7H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWVVVEYXDQMHGQ-UHFFFAOYSA-N
M.W :	171.15	Pubchem ID :	8027233
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.72
TPSA :	72.56 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	17.5 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	12.2 mg/ml ; 0.0712 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	4.89 mg/ml ; 0.0286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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