2,6-Dibromo-4-methylphenol

Introduction

CAS No. :	2432-14-6	MDL No. :	MFCD00002154
Formula :	C7H6Br2O	Boiling Point :	No data available
Linear Structure Formula :	CH3(C6H2Br2)OH	InChI Key :	FIGPGTJKHFAYRK-UHFFFAOYSA-N
M.W :	265.93	Pubchem ID :	17078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.83
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0255 mg/ml ; 0.0000959 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.41
Solubility :	0.103 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0323 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.28

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

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