1,8-Dibromonaphthalene

Introduction

CAS No. :	17135-74-9	MDL No. :	MFCD00183574
Formula :	C10H6Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLXBGTIGAIESIG-UHFFFAOYSA-N
M.W :	285.96	Pubchem ID :	625356
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	4.72
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00532 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.67
Solubility :	0.061 mg/ml ; 0.000213 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 :	1.44

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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