1066-54-2|Ethynyltrimethylsilane

Introduction

CAS No. :	1066-54-2	MDL No. :	MFCD00008569
Formula :	C5H10Si	Boiling Point :	No data available
Linear Structure Formula :	HCC(Si(CH3)3)	InChI Key :	CWMFRHBXRUITQE-UHFFFAOYSA-N
M.W :	98.22	Pubchem ID :	66111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.18
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.17 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.03 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	7.02 mg/ml ; 0.0714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.95

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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