4-(6-Methoxynaphthalen-2-yl)butan-2-one

Introduction

CAS No. :	42924-53-8	MDL No. :	MFCD00079518
Formula :	C15H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLXXJMDCKKHMKV-UHFFFAOYSA-N
M.W :	228.29	Pubchem ID :	4409
Synonyms :	BRL14777	Chemical Name :	4-(6-Methoxynaphthalen-2-yl)butan-2-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.03
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.098 mg/ml ; 0.000429 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.115 mg/ml ; 0.000502 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00101 mg/ml ; 0.00000444 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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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