2-Methoxynaphthalene

Introduction

CAS No. :	93-04-9	MDL No. :	MFCD00004061
Formula :	C11H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUZDYPLAQQGJEA-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	7119
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.44
TPSA :	9.23 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) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0438 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0713 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0103 mg/ml ; 0.000065 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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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