tert-Butyl 4-((tert-butyldiphenylsilyl)oxy)cyclohexanecarboxylate

Introduction

CAS No. :	1010086-31-3	MDL No. :	MFCD17392810
Formula :	C27H38O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNDRGHSKWPDYSS-UHFFFAOYSA-N
M.W :	438.67	Pubchem ID :	59682951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.42
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.99
Log Po/w (XLOGP3) :	7.56
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	4.8
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	5.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.08
Solubility :	0.0000364 mg/ml ; 0.000000083 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.14
Solubility :	0.00000316 mg/ml ; 0.0000000072 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000481 mg/ml ; 0.000000011 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.95

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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