4-Bromo-2,6-xylenol

Introduction

CAS No. :	2374-05-2	MDL No. :	MFCD00002314
Formula :	C8H9BrO	Boiling Point :	-
Linear Structure Formula :	C6H2(CH3)2BrOH	InChI Key :	ZLVFYUORUHNMBO-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	16919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.1
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.303 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.58 mg/ml ; 0.00788 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0707 mg/ml ; 0.000352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

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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