tert-Butyl 7-amino-2-azaspiro[4.5]decane-2-carboxylate

Introduction

CAS No. :	1363382-19-7	MDL No. :	MFCD22033489
Formula :	C14H26N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFQDVULOICIHJT-UHFFFAOYSA-N
M.W :	254.37	Pubchem ID :	74788431
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.15
TPSA :	55.56 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.32 mg/ml ; 0.0052 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.859 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	2.45 mg/ml ; 0.00962 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.68

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