tert-Butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate

Introduction

CAS No. :	646055-62-1	MDL No. :	MFCD13184530
Formula :	C19H28N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LECMSITUHGZUDO-UHFFFAOYSA-N
M.W :	316.44	Pubchem ID :	22291207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.24
TPSA :	32.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0709 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0982 mg/ml ; 0.00031 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0165 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.54

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:

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