1,3,5-Tribromo-2,4,6-trimethylbenzene

Introduction

CAS No. :	608-72-0	MDL No. :	MFCD00155003
Formula :	C9H9Br3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTSSSVHTLGQZAQ-UHFFFAOYSA-N
M.W :	356.88	Pubchem ID :	262982
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	64.44
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	5.09
Log Po/w (WLOGP) :	4.9
Log Po/w (MLOGP) :	5.34
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.74

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.000838 mg/ml ; 0.00000235 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00524 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000303 mg/ml ; 0.000000849 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P273-P305+P351+P338	UN#:
Hazard Statements:	H319-H412	Packing Group:
GHS Pictogram:

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