1-Bromo-2,3,4,5,6-pentamethylbenzene

Introduction

CAS No. :	5153-40-2	MDL No. :	MFCD00013523
Formula :	C11H15Br	Boiling Point :	-
Linear Structure Formula :	C6(CH3)5Br	InChI Key :	XPDQRULPGCFCLX-UHFFFAOYSA-N
M.W :	227.14	Pubchem ID :	78831
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.97
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	4.54
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.00873 mg/ml ; 0.0000384 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.16
Solubility :	0.0158 mg/ml ; 0.0000694 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00146 mg/ml ; 0.00000641 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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