N,4-Dimethoxy-N-methylbenzamide

Introduction

CAS No. :	52898-49-4	MDL No. :	MFCD02684314
Formula :	C10H13NO3	Boiling Point :	No data available
Linear Structure Formula :	C6H5CONCH2OCH3CH3O	InChI Key :	FIRHLPVYIMMZPV-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	15105748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.92
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.55 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	7.53 mg/ml ; 0.0386 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.915 mg/ml ; 0.00469 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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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