2-Acetyl-6-methoxynaphthalene

Introduction

CAS No. :	3900-45-6	MDL No. :	MFCD00021643
Formula :	C13H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGWCZBGAIGGTDA-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	77506
Synonyms :		Chemical Name :	2-Acetyl-6-methoxynaphthalene

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.63
TPSA :	26.3 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0749 mg/ml ; 0.000374 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.085 mg/ml ; 0.000424 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00576 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261	UN#:	N/A
Hazard Statements:	H315-H335	Packing Group:	N/A
GHS Pictogram:

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