151096-96-7 4-Benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

Introduction

CAS No. :	151096-96-7	MDL No. :	MFCD16619254
Formula :	C15H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PJVBHRPXYZGPBQ-UHFFFAOYSA-N
M.W :	260.33	Pubchem ID :	53439912
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.49
TPSA :	41.57 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.35

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) :	-1.28
Solubility :	13.8 mg/ml ; 0.0531 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0244 mg/ml ; 0.0000935 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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