77123-57-0|4-((Trimethylsilyl)ethynyl)benzaldehyde

Introduction

CAS No. :	77123-57-0	MDL No. :	MFCD02093765
Formula :	C12H14OSi	Boiling Point :	-
Linear Structure Formula :	(CH3)3SiCCC6H4CHO	InChI Key :	UZQDUXAJFTWMDT-UHFFFAOYSA-N
M.W :	202.32	Pubchem ID :	2771643
Synonyms :		Chemical Name :	4-((Trimethylsilyl)ethynyl)benzaldehyde

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.05
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0507 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.048 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0404 mg/ml ; 0.0002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.47

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

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