3-(Methoxydimethylsilyl)propyl Acrylate

Introduction

CAS No. :	111918-90-2	MDL No. :	MFCD00054801
Formula :	C9H18O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCRUJAKCJLCJCP-UHFFFAOYSA-N
M.W :	202.32	Pubchem ID :	9813088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.14
TPSA :	35.53 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.61 mg/ml ; 0.00794 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.39 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.16 mg/ml ; 0.00573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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