2-(4-((tert-Butyldimethylsilyl)oxy)-2-methylbutan-2-yl)-3,5-dimethylphenol

Introduction

CAS No. :	134098-64-9	MDL No. :	MFCD20268101
Formula :	C19H34O2Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEPOIKNNNYOMGC-UHFFFAOYSA-N
M.W :	322.56	Pubchem ID :	15299283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.27
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.2
Log Po/w (XLOGP3) :	6.42
Log Po/w (WLOGP) :	5.7
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	4.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.000658 mg/ml ; 0.00000204 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.83
Solubility :	0.0000475 mg/ml ; 0.000000147 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000297 mg/ml ; 0.00000092 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

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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