13720-06-4 2,6-Dibromonaphthalene

Introduction

CAS No. :	13720-06-4	MDL No. :	MFCD01026462
Formula :	C10H6Br2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PJZDEYKZSZWFPX-UHFFFAOYSA-N
M.W :	285.96	Pubchem ID :	640591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.35
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	4.72
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00516 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.0582 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.77
Solubility :	0.000483 mg/ml ; 0.00000169 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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