Ethyl 4-((tert-butyldimethylsilyl)oxy)cyclohexanecarboxylate

Introduction

CAS No. :	676560-15-9	MDL No. :	MFCD24038913
Formula :	C15H30O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFEJEBVELPDVHI-UHFFFAOYSA-N
M.W :	286.48	Pubchem ID :	23144129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.34
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0314 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-4.81
Solubility :	0.00442 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.116 mg/ml ; 0.000406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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