N-(4-Chloro-3-(trifluoromethyl)phenyl)-2-(2-(dimethylamino)ethoxy)-6-ethoxybenzamide

Introduction

CAS No. :	1311423-89-8	MDL No. :	MFCD22665763
Formula :	C20H22ClF3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZHLDFAKTWDTOW-UHFFFAOYSA-N
M.W :	430.85	Pubchem ID :	53230697
Synonyms :		Chemical Name :	N-(4-Chloro-3-(trifluoromethyl)phenyl)-2-(2-(dimethylamino)ethoxy)-6-ethoxybenzamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.78
TPSA :	50.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.91
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	4.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00368 mg/ml ; 0.00000855 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00167 mg/ml ; 0.00000387 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.5
Solubility :	0.0000135 mg/ml ; 0.0000000313 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.87

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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