5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one

Introduction

CAS No. :	61718-80-7	MDL No. :	MFCD06658173
Formula :	C13H15F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYKSRLDHXQURKA-UHFFFAOYSA-N
M.W :	260.25	Pubchem ID :	527103
Synonyms :		Chemical Name :	5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.95
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.197 mg/ml ; 0.000755 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.162 mg/ml ; 0.000622 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00271 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.78

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

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