3-(Trimethylsilyl)-2-propynal

Introduction

CAS No. :	2975-46-4	MDL No. :	MFCD01103709
Formula :	C6H10OSi	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3SiCCCHO	InChI Key :	LJRWLSKYGWLYIM-UHFFFAOYSA-N
M.W :	126.23	Pubchem ID :	2760865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.19
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.33 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	0.913 mg/ml ; 0.00723 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	9.23 mg/ml ; 0.0731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.36

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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