38053-91-7 (Buta-1,3-dien-2-yloxy)trimethylsilane

Introduction

CAS No. :	38053-91-7	MDL No. :	MFCD00009852
Formula :	C7H14OSi	Boiling Point :	-
Linear Structure Formula :	H2CC(OSi(CH3)3)CHCH2	InChI Key :	JOAPBVRQZQYKMS-UHFFFAOYSA-N
M.W :	142.27	Pubchem ID :	554657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.77
TPSA :	9.23 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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.525 mg/ml ; 0.00369 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.184 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.51 mg/ml ; 0.0177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.0

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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