2,2,6,6-Tetramethyl-1-oxylpiperidine

Introduction

CAS No. :	2564-83-2	MDL No. :	MFCD00009599
Formula :	C9H18NO	Boiling Point :	-
Linear Structure Formula :	(CH3)4(C5H6N(O))	InChI Key :	QYTDEUPAUMOIOP-UHFFFAOYSA-N
M.W :	156.25	Pubchem ID :	2724126
Synonyms :		Chemical Name :	2,2,6,6-Tetramethyl-1-oxylpiperidine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.78
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.88
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.38 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	14.6 mg/ml ; 0.0932 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	4.49 mg/ml ; 0.0287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3263
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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