Dibenzo[b,e]oxepin-11(6H)-one

Introduction

CAS No. :	4504-87-4	MDL No. :	MFCD00963963
Formula :	C14H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YUSHFLBKQQILNV-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	78259
Synonyms :		Chemical Name :	Dibenzo[b,e]oxepin-11(6H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.85
TPSA :	26.3 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0627 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.162 mg/ml ; 0.000771 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00167 mg/ml ; 0.00000793 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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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