8-Cbz-2,4-dioxo-1,3,8-triazaspiro[4.5]decane

Introduction

CAS No. :	28121-73-5	MDL No. :	MFCD18263009
Formula :	C15H17N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGOPYEWWZGZVJI-UHFFFAOYSA-N
M.W :	303.31	Pubchem ID :	10425057
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.38
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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	2.41 mg/ml ; 0.00795 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	2.3 mg/ml ; 0.00758 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0721 mg/ml ; 0.000238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.4

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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