5-(tert-Butyl)isoxazole-3-carboxylic acid

Introduction

CAS No. :	90607-21-9	MDL No. :	MFCD07377301
Formula :	C8H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBFOGDDBEDQGJW-UHFFFAOYSA-N
M.W :	169.18	Pubchem ID :	17389664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.73
TPSA :	63.33 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.812 mg/ml ; 0.0048 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.192 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.58 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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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