8-Benzyl-1,3,8-triazaspiro[4.5]decan-4-one

Introduction

CAS No. :	170921-48-9	MDL No. :	MFCD13152416
Formula :	C14H19N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BCWSNKPUZNJPGJ-UHFFFAOYSA-N
M.W :	245.32	Pubchem ID :	10538338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.31
TPSA :	44.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	-0.6
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.26 mg/ml ; 0.0092 mol/l
Class :	Soluble
Log S (Ali) :	-1.41
Solubility :	9.62 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0212 mg/ml ; 0.0000863 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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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