4-((tert-Butyldimethylsilyloxy)methyl)aniline

Introduction

CAS No. :	131230-76-7	MDL No. :	MFCD20483304
Formula :	C13H23NOSi	Boiling Point :	No data available
Linear Structure Formula :	H2NC6H4CH2OSi(CH3)2C4H9	InChI Key :	WYUUHAORVPRPFB-UHFFFAOYSA-N
M.W :	237.41	Pubchem ID :	11075470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.61
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0547 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0189 mg/ml ; 0.0000795 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0125 mg/ml ; 0.0000526 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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