6-((Trimethylsilyl)ethynyl)pyridin-3-amine

Introduction

CAS No. :	868736-61-2	MDL No. :	MFCD23141188
Formula :	C10H14N2Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZNISYXSXJNIGC-UHFFFAOYSA-N
M.W :	190.32	Pubchem ID :	59853066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.87
TPSA :	38.91 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.255 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.263 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.183 mg/ml ; 0.000962 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
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