8-Boc-2,4,8-triazaspiro[4.5]decane-1,3-dione

Introduction

CAS No. :	183673-70-3	MDL No. :	MFCD03425517
Formula :	C12H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHJXKTPWDXJQEK-UHFFFAOYSA-N
M.W :	269.30	Pubchem ID :	3629994
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.35
TPSA :	87.74 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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	0.4

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 :	9.97 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	6.91 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	3.19 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

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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