N-(Methoxymethyl)-N-(trimethylsilylmethyl)benzylamine

Introduction

CAS No. :	93102-05-7	MDL No. :	MFCD00674005
Formula :	C13H23NOSi	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RPZAAFUKDPKTKP-UHFFFAOYSA-N
M.W :	237.41	Pubchem ID :	353442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.1
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0895 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0774 mg/ml ; 0.000326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0107 mg/ml ; 0.0000449 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P202-P210-P201-P264-P280-P302+P352-P370+P378-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235-P405	UN#:
Hazard Statements:	H315-H319-H341-H227	Packing Group:
GHS Pictogram:

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