Methyl 2-(benzo[d]oxazol-5-yl)acetate

Introduction

CAS No. :	97479-79-3	MDL No. :	MFCD07021359
Formula :	C10H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FWUQPSOUPSUZAF-UHFFFAOYSA-N
M.W :	191.18	Pubchem ID :	16413026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.87
TPSA :	52.33 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.0 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.05 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0765 mg/ml ; 0.0004 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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