42774-15-2 N1,N3-Bis(2,2,6,6-tetramethylpiperidin-4-yl)isophthalamide

Introduction

CAS No. :	42774-15-2	MDL No. :	MFCD09751152
Formula :	C26H42N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYNOCRWQLLIRON-UHFFFAOYSA-N
M.W :	442.64	Pubchem ID :	6451919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.69
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	138.7
TPSA :	82.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.3
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0201 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.6
Solubility :	0.0111 mg/ml ; 0.0000252 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.75
Solubility :	0.00000784 mg/ml ; 0.0000000177 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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