76855-69-1 (2R,3R)-3-((R)-1-((tert-Butyldimethylsilyl)oxy)ethyl)-4-oxoazetidin-2-yl acetate

Introduction

CAS No. :	76855-69-1	MDL No. :	MFCD00077636
Formula :	C13H25NO4Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	287.43	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.65
TPSA :	64.63 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.525 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.115 mg/ml ; 0.000399 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.856 mg/ml ; 0.00298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.61

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine