1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)ethanone

Introduction

CAS No. :	2879-20-1	MDL No. :	MFCD00006823
Formula :	C10H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HGVWMTAIIYNQSI-UHFFFAOYSA-N
M.W :	178.18	Pubchem ID :	76143
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.51
TPSA :	35.53 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.9 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	24.7 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.308 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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