3-(Ethoxydimethylsilyl)propan-1-amine

Introduction

CAS No. :	18306-79-1	MDL No. :	MFCD00053947
Formula :	C7H19NOSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLISOBUNKGBQCL-UHFFFAOYSA-N
M.W :	161.32	Pubchem ID :	87575
Synonyms :		Chemical Name :	3-(Ethoxydimethylsilyl)propan-1-amine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.42
TPSA :	35.25 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	7.78 mg/ml ; 0.0482 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	3.87 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.18 mg/ml ; 0.00731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.92

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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