1-Bromo-4-(t-butyldimethylsilyloxy)butane

Introduction

CAS No. :	89043-32-3	MDL No. :	MFCD20259686
Formula :	C10H23BrOSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YORLKVKBZRVNMZ-UHFFFAOYSA-N
M.W :	267.28	Pubchem ID :	582370
Synonyms :		Chemical Name :	1-Bromo-4-(t-butyldimethylsilyloxy)butane

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.01
TPSA :	9.23 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0396 mg/ml ; 0.000148 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0154 mg/ml ; 0.0000578 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0176 mg/ml ; 0.0000658 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.53

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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