3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one

Introduction

CAS No. :	4504-94-3	MDL No. :	MFCD10565665
Formula :	C15H9F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJXVSEITOIGFPP-UHFFFAOYSA-N
M.W :	278.23	Pubchem ID :	57350042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.86
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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0132 mg/ml ; 0.0000474 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0262 mg/ml ; 0.0000942 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.98
Solubility :	0.000292 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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