1,3-Dibromobenzene

Introduction

CAS No. :	108-36-1	MDL No. :	MFCD00000078
Formula :	C6H4Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JSRLURSZEMLAFO-UHFFFAOYSA-N
M.W :	235.90	Pubchem ID :	7927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.84
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0142 mg/ml ; 0.0000602 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.44
Solubility :	0.0851 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0184 mg/ml ; 0.000078 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.5

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P302+P352-P305+P351+P338+P310	UN#:	3082
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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