4-((tert-Butyldimethylsilyl)oxy)cyclohexanol

Introduction

CAS No. :	126931-29-1	MDL No. :	MFCD13190776
Formula :	C12H26O2Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XGCCUZRKNCUVJK-UHFFFAOYSA-N
M.W :	230.42	Pubchem ID :	554539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.8
TPSA :	29.46 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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.12 mg/ml ; 0.000523 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0355 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.03 mg/ml ; 0.00449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.05

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

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