7-Benzyl-4,7-diazaspiro[2.5]octane

Introduction

CAS No. :	1222106-45-7	MDL No. :	MFCD24566936
Formula :	C13H18N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XINDIUOJBNUZMM-UHFFFAOYSA-N
M.W :	202.30	Pubchem ID :	58542325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.59
TPSA :	15.27 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.32 mg/ml ; 0.00654 mol/l
Class :	Soluble
Log S (Ali) :	-1.4
Solubility :	8.1 mg/ml ; 0.0401 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.029 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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