2,4,6-Trimethylbromobenzene

Introduction

CAS No. :	576-83-0	MDL No. :	MFCD00000073
Formula :	C9H11Br	Boiling Point :	-
Linear Structure Formula :	(CH3)3(C6H2)Br	InChI Key :	RRTLQRYOJOSPEA-UHFFFAOYSA-N
M.W :	199.09	Pubchem ID :	68473
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.04
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0278 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0791 mg/ml ; 0.000397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.00766 mg/ml ; 0.0000385 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.15

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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