13822-56-5 3-(Trimethoxysilyl)propan-1-amine

Introduction

CAS No. :	13822-56-5	MDL No. :	MFCD00008206
Formula :	C6H17NO3Si	Boiling Point :	-
Linear Structure Formula :	Si(OCH3)3CH2CH2CH2NH2	InChI Key :	SJECZPVISLOESU-UHFFFAOYSA-N
M.W :	179.29	Pubchem ID :	83756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.79
TPSA :	53.71 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	-1.38
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	45.1 mg/ml ; 0.251 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	31.8 mg/ml ; 0.177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	10.8 mg/ml ; 0.0601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H227-H302-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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