Allyltrimethoxysilane

Introduction

CAS No. :	2551-83-9	MDL No. :	MFCD00053865
Formula :	C6H14O3Si	Boiling Point :	-
Linear Structure Formula :	H2CCHCH2Si(OCH3)3	InChI Key :	LFRDHGNFBLIJIY-UHFFFAOYSA-N
M.W :	162.26	Pubchem ID :	75698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.6
TPSA :	27.69 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	6.4 mg/ml ; 0.0394 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	4.11 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	10.1 mg/ml ; 0.0619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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