((4-Ethynylphenyl)ethynyl)triisopropylsilane

Introduction

CAS No. :	175345-90-1	MDL No. :	MFCD23135417
Formula :	C19H26Si	Boiling Point :	-
Linear Structure Formula :	HCCC6H4C2Si(CH(CH3)2)3	InChI Key :	ZGZVOFPKSXXWKI-UHFFFAOYSA-N
M.W :	282.50	Pubchem ID :	10891331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.44
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) :	-3.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.15
Log Po/w (XLOGP3) :	6.75
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	5.71
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	5.3

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000383 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.56
Solubility :	0.0000786 mg/ml ; 0.000000278 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00208 mg/ml ; 0.00000738 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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