1-(Benzyloxy)naphthalene

Introduction

CAS No. :	607-58-9	MDL No. :	MFCD00078325
Formula :	C17H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWSWULLEVAMIJK-UHFFFAOYSA-N
M.W :	234.29	Pubchem ID :	136404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.93
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00453 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00559 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000424 mg/ml ; 0.000000181 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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