2-(Difluoromethoxy)naphthalene

Introduction

CAS No. :	712-79-8	MDL No. :	MFCD05856249
Formula :	C11H8F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHRDBYLNQKVKBB-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	1519585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.54
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) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0116 mg/ml ; 0.0000596 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.00905 mg/ml ; 0.0000466 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.00731 mg/ml ; 0.0000377 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.47

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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