3-((Trimethylsilyl)ethynyl)pyridine

Introduction

CAS No. :	80673-00-3	MDL No. :	MFCD01863744
Formula :	C10H13NSi	Boiling Point :	-
Linear Structure Formula :	C5NH4CCSi(CH3)3	InChI Key :	MTMBLPOPETZZRX-UHFFFAOYSA-N
M.W :	175.30	Pubchem ID :	4100857
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.46
TPSA :	12.89 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.106 mg/ml ; 0.000605 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.181 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0748 mg/ml ; 0.000427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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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