1-Bromo-2,4,5-trimethylbenzene

Introduction

CAS No. :	5469-19-2	MDL No. :	MFCD00000072
Formula :	C9H11Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCZXFZRJDVZMJI-UHFFFAOYSA-N
M.W :	199.09	Pubchem ID :	79610
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) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0307 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.0935 mg/ml ; 0.000469 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 :	1.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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