4-Methoxy-N-(4-(trifluoromethyl)benzyl)butanamide

Introduction

CAS No. :	202402-01-5	MDL No. :	MFCD31812537
Formula :	C13H16F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLZOWJNFLXSDSH-UHFFFAOYSA-N
M.W :	275.27	Pubchem ID :	10221200
Synonyms :		Chemical Name :	4-Methoxy-N-(4-(trifluoromethyl)benzyl)butanamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.53
TPSA :	38.33 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.776 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.883 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00257 mg/ml ; 0.00000933 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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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