2-Methyl-1,3-benzoxazole-6-carboxylic acid

Introduction

CAS No. :	13452-14-7	MDL No. :	MFCD07787266
Formula :	C9H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GFYDDTFAVDJJAI-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	18475689
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.93
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.629 mg/ml ; 0.00355 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.411 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.376 mg/ml ; 0.00212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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