1-(6-(Dimethylamino)naphthalen-2-yl)propan-1-one

Introduction

CAS No. :	70504-01-7	MDL No. :	MFCD00056615
Formula :	C15H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPPQGYCZBNURDG-UHFFFAOYSA-N
M.W :	227.30	Pubchem ID :	107729
Synonyms :	N,N-Dimethyl-6-propionyl-2-naphthylamine	Chemical Name :	1-(6-(Dimethylamino)naphthalen-2-yl)propan-1-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.16
TPSA :	20.31 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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0497 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0629 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00266 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine