2-((tert-Butyldiphenylsilyl)oxy)-N-methoxy-N-methylacetamide

Introduction

CAS No. :	154698-93-8	MDL No. :	MFCD14585077
Formula :	C20H27NO3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODVRWJKLOZNLAJ-UHFFFAOYSA-N
M.W :	357.52	Pubchem ID :	10043901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.74
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	5.02
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00321 mg/ml ; 0.00000899 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.000952 mg/ml ; 0.00000266 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000266 mg/ml ; 0.000000743 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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