Ethyl 2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylate

Introduction

CAS No. :	261767-10-6	MDL No. :	MFCD12090273
Formula :	C11H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAWCYPPHRYLPKS-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	18382450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.4
TPSA :	44.76 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.828 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.789 mg/ml ; 0.00379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.252 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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