4526-07-2 1,4-Bis(trimethylsilyl)buta-1,3-diyne

Introduction

CAS No. :	4526-07-2	MDL No. :	MFCD00009839
Formula :	C10H18Si2	Boiling Point :	-
Linear Structure Formula :	(CH3)3SiC(C2)CSi(CH3)3	InChI Key :	LBNVCJHJRYJVPK-UHFFFAOYSA-N
M.W :	194.42	Pubchem ID :	138279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	62.24
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) :	-4.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0194 mg/ml ; 0.0001 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.00743 mg/ml ; 0.0000382 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.51 mg/ml ; 0.00262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.46

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine