3-(2-Aminoethylamino)propyldimethoxymethylsilane

Introduction

CAS No. :	3069-29-2	MDL No. :	MFCD00054776
Formula :	C8H22N2O2Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQWFLKHKWJMCEN-UHFFFAOYSA-N
M.W :	206.36	Pubchem ID :	76482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.12
TPSA :	56.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-0.92
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	48.5 mg/ml ; 0.235 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	32.7 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.922 mg/ml ; 0.00447 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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