4-Bromo-2,6-dimethylanisole

Introduction

CAS No. :	14804-38-7	MDL No. :	MFCD00143259
Formula :	C9H11BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MMARFGDTMJBIBK-UHFFFAOYSA-N
M.W :	215.09	Pubchem ID :	278654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.57
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0545 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.142 mg/ml ; 0.000661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0149 mg/ml ; 0.0000695 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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

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