885275-27-4 2-Benzyl-2,7-diazaspiro[4.4]nonane

Introduction

CAS No. :	885275-27-4	MDL No. :	MFCD04115133
Formula :	C14H20N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLFPWTIKFBLPGM-UHFFFAOYSA-N
M.W :	216.32	Pubchem ID :	42614542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.1
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.853 mg/ml ; 0.00394 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	4.88 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0162 mg/ml ; 0.000075 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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