Bis(1,2,2,6,6-pentamethylpiperidin-4-yl) decanedioate

Introduction

CAS No. :	41556-26-7	MDL No. :	MFCD00134706
Formula :	C30H56N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSOILICUEWXSLA-UHFFFAOYSA-N
M.W :	508.78	Pubchem ID :	586744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	158.44
TPSA :	59.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.34
Log Po/w (XLOGP3) :	6.41
Log Po/w (WLOGP) :	5.73
Log Po/w (MLOGP) :	4.14
Log Po/w (SILICOS-IT) :	6.33
Consensus Log Po/w :	5.79

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.17
Solubility :	0.00034 mg/ml ; 0.000000669 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.44
Solubility :	0.0000183 mg/ml ; 0.000000036 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.12
Solubility :	0.0000383 mg/ml ; 0.0000000753 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P272-P280-P302+P352+P333+P313+P363-P501	UN#:	N/A
Hazard Statements:	H315-H317	Packing Group:	N/A
GHS Pictogram:

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