3-((Trimethylsilyl)ethynyl)aniline

Introduction

CAS No. :	110598-30-6	MDL No. :	MFCD20690708
Formula :	C11H15NSi	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMDLPUJBLHKTSG-UHFFFAOYSA-N
M.W :	189.33	Pubchem ID :	11159794
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.07
TPSA :	26.02 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) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0568 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0407 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0773 mg/ml ; 0.000408 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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