89343-06-6|Ethynyltriisopropylsilane

Introduction

CAS No. :	89343-06-6	MDL No. :	MFCD00075452
Formula :	C11H22Si	Boiling Point :	-
Linear Structure Formula :	HC2Si(CH(CH3)2)3	InChI Key :	KZGWPHUWNWRTEP-UHFFFAOYSA-N
M.W :	182.38	Pubchem ID :	2734682
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.02
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	4.73
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0322 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00633 mg/ml ; 0.0000347 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.532 mg/ml ; 0.00292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.78

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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