Trimethylsilyl acetate

Introduction

CAS No. :	2754-27-0	MDL No. :	MFCD00008695
Formula :	C5H12O2Si	Boiling Point :	No data available
Linear Structure Formula :	CH3C(O)OSi(CH3)3	InChI Key :	QHUNJMXHQHHWQP-UHFFFAOYSA-N
M.W :	132.23	Pubchem ID :	75988
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.3
TPSA :	26.3 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	-0.67
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	4.2 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	2.63 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	8.6 mg/ml ; 0.065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235	UN#:	3272
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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