(3-Bromo-4-methylphenoxy)(tert-butyl)dimethylsilane

Introduction

CAS No. :	164513-48-8	MDL No. :	MFCD24847837
Formula :	C13H21BrOSi	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ADPIXAMOGQEKLF-UHFFFAOYSA-N
M.W :	301.30	Pubchem ID :	19437122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.5
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	5.73
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	4.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00121 mg/ml ; 0.000004 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.000614 mg/ml ; 0.00000204 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.00106 mg/ml ; 0.00000352 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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

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