5-Methyl-3-phenylisoxazole-4-carboxylic acid

Introduction

CAS No. :	1136-45-4	MDL No. :	MFCD00003153
Formula :	C11H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PENHKTNQUJMHIR-UHFFFAOYSA-N
M.W :	203.19	Pubchem ID :	14343
Synonyms :		Chemical Name :	5-Methyl-3-phenylisoxazole-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.86
TPSA :	63.33 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.365 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.247 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0611 mg/ml ; 0.000301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312	Packing Group:	N/A
GHS Pictogram:

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