1,2-Bis(bromomethyl)benzene

Introduction

CAS No. :	91-13-4	MDL No. :	MFCD00000175
Formula :	C8H8Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGKAYWMGPDWLQZ-UHFFFAOYSA-N
M.W :	263.96	Pubchem ID :	66665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.11
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	3.84
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) :	-3.7
Solubility :	0.0522 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.52 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.00323 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P403+P233	UN#:	2928
Hazard Statements:	H330-H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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