4766-57-8 Tetrabutyl orthosilicate

Introduction

CAS No. :	4766-57-8	MDL No. :	MFCD00009432
Formula :	C16H36O4Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UQMOLLPKNHFRAC-UHFFFAOYSA-N
M.W :	320.54	Pubchem ID :	78500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.23
TPSA :	36.92 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) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.77
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	3.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0267 mg/ml ; 0.0000834 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000539 mg/ml ; 0.00000168 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.0015 mg/ml ; 0.00000467 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.46

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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