N-[3-(Trimethoxysilyl)propyl]ethylenediamine

Introduction

CAS No. :	1760-24-3	MDL No. :	MFCD00008173
Formula :	C8H22N2O3Si	Boiling Point :	-
Linear Structure Formula :	(CH3O)3Si(CH2)3NHC2H4NH2	InChI Key :	PHQOGHDTIVQXHL-UHFFFAOYSA-N
M.W :	222.36	Pubchem ID :	15659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.2
TPSA :	65.74 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) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-1.27
Log Po/w (SILICOS-IT) :	-1.3
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	87.7 mg/ml ; 0.394 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	60.0 mg/ml ; 0.27 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.8 mg/ml ; 0.00809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H315-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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