1,4-Dibromo-2,5-dimethylbenzene

Introduction

CAS No. :	1074-24-4	MDL No. :	MFCD00000091
Formula :	C8H8Br2	Boiling Point :	-
Linear Structure Formula :	C6H2(CH3)2Br2	InChI Key :	QENIALCDPFDFHX-UHFFFAOYSA-N
M.W :	263.96	Pubchem ID :	66175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.77
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.00916 mg/ml ; 0.0000347 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.73
Solubility :	0.0488 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.0035 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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