Ethyl 2-(benzo[d]oxazol-2-yl)acetate

Introduction

CAS No. :	16105-44-5	MDL No. :	MFCD00449456
Formula :	C11H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PEUNWNPBUTVGSI-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	4004290
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.68
TPSA :	52.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.619 mg/ml ; 0.00301 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.435 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0321 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

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

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