N-Methoxy-N-methylnaphthalene-2-carboxamide

Introduction

CAS No. :	113443-62-2	MDL No. :	MFCD00969010
Formula :	C13H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSNHBNFKJLVKGA-UHFFFAOYSA-N
M.W :	215.25	Pubchem ID :	3850908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.93
TPSA :	29.54 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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0692 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.06 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0284 mg/ml ; 0.000132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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