6-Methoxy-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	1078-19-9	MDL No. :	MFCD00001695
Formula :	C11H12O2	Boiling Point :	-
Linear Structure Formula :	C6H3(OCH3)C4H6O	InChI Key :	MNALUTYMBUBKNX-UHFFFAOYSA-N
M.W :	176.21	Pubchem ID :	14112
Synonyms :		Chemical Name :	6-Methoxy-3,4-dihydronaphthalen-1(2H)-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.79
TPSA :	26.3 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.609 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.2 mg/ml ; 0.00678 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0532 mg/ml ; 0.000302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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