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

Introduction

CAS No. :	28936-94-9	MDL No. :	MFCD00793797
Formula :	C14H17N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ISFXLJGTXHSNDU-UHFFFAOYSA-N
M.W :	259.30	Pubchem ID :	98811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.9
TPSA :	61.44 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.2 mg/ml ; 0.00847 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	5.14 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.029 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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