3-Benzyl-3,9-diazaspiro[5.5]undecane

Introduction

CAS No. :	189333-49-1	MDL No. :	MFCD11035940
Formula :	C16H24N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DKRVXLMWXJFVEJ-UHFFFAOYSA-N
M.W :	244.38	Pubchem ID :	419533
Synonyms :		Chemical Name :	3-Benzyl-3,9-diazaspiro[5.5]undecane

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.71
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.248 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	1.01 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00508 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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