14630-40-1 Bis(trimethylsilyl)acetylene

Introduction

CAS No. :	14630-40-1	MDL No. :	MFCD00008276
Formula :	C8H18Si2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDWYFWIBTZJGOR-UHFFFAOYSA-N
M.W :	170.40	Pubchem ID :	84564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.47
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) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0429 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0169 mg/ml ; 0.0000993 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.553 mg/ml ; 0.00324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

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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