tert-Butyl 2,7-diazaspiro[4.4]nonane-2-carboxylate

Introduction

CAS No. :	236406-49-8	MDL No. :	MFCD03790957
Formula :	C12H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPPARSNAMZJAPZ-UHFFFAOYSA-N
M.W :	226.32	Pubchem ID :	23282813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.55
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.38 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	6.77 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.79 mg/ml ; 0.00789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-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