1,2-Dibromo-4-methylbenzene

Introduction

CAS No. :	60956-23-2	MDL No. :	MFCD00079744
Formula :	C7H6Br2	Boiling Point :	-
Linear Structure Formula :	Br2(C6H3)CH3	InChI Key :	LDCPXNOCWDGYIU-UHFFFAOYSA-N
M.W :	249.93	Pubchem ID :	34679
Synonyms :		Chemical Name :	1,2-Dibromo-4-methylbenzene

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.81
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.016 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.36
Solubility :	0.109 mg/ml ; 0.000437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00801 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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