2,7-Dibromo-3,6-dimethoxynaphthalene

Introduction

CAS No. :	105404-89-5	MDL No. :	MFCD01851104
Formula :	C12H10Br2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXKYNFRCDWZQOX-UHFFFAOYSA-N
M.W :	346.02	Pubchem ID :	640259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.33
TPSA :	18.46 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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00245 mg/ml ; 0.00000707 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00852 mg/ml ; 0.0000246 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.000349 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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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