6-Boc-1-oxo-2,6-diazaspiro[3.5]nonane

Introduction

CAS No. :	1160246-71-8	MDL No. :	MFCD12198505
Formula :	C12H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNWMIRKPCFFSTI-UHFFFAOYSA-N
M.W :	240.30	Pubchem ID :	56962202
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.75
TPSA :	58.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	8.84 mg/ml ; 0.0368 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	12.6 mg/ml ; 0.0524 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.45 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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