tert-Butyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

Introduction

CAS No. :	512822-27-4	MDL No. :	MFCD09997838
Formula :	C13H21NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YEKYAQUJESJBFI-UHFFFAOYSA-N
M.W :	239.31	Pubchem ID :	45790088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.1
TPSA :	46.61 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.92 mg/ml ; 0.00802 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.78 mg/ml ; 0.00745 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	4.07 mg/ml ; 0.017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.74

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P280-P301+P312-P302+P352-P305+P351+P338-P321-P330-P332+P313-P362-P501	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
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