3-(Trimethoxysilyl)propyl methacrylate

Introduction

CAS No. :	2530-85-0	MDL No. :	MFCD00008593
Formula :	C10H20O5Si	Boiling Point :	-
Linear Structure Formula :	CH2C(CH3)COOCH2CH2CH2Si(OCH3)3	InChI Key :	XDLMVUHYZWKMMD-UHFFFAOYSA-N
M.W :	248.35	Pubchem ID :	17318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.12
TPSA :	53.99 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.55 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	1.39 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.93 mg/ml ; 0.00776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.73

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

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