(4-Bromophenyl)trimethylsilane

Introduction

CAS No. :	6999-03-7	MDL No. :	MFCD00094165
Formula :	C9H13BrSi	Boiling Point :	-
Linear Structure Formula :	C6H4(Si(CH3)3)Br	InChI Key :	UKTSSJJZFVGTCG-UHFFFAOYSA-N
M.W :	229.19	Pubchem ID :	138897
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.12
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) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.41
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.00962 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.13
Solubility :	0.0171 mg/ml ; 0.0000746 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00689 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

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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