1,2,2,6,6-Pentamethylpiperidine

Introduction

CAS No. :	79-55-0	MDL No. :	MFCD00006493
Formula :	C10H21N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XULIXFLCVXWHRF-UHFFFAOYSA-N
M.W :	155.28	Pubchem ID :	6603
Synonyms :	1,2,2,6,6-Pentamethylpiperidine	Chemical Name :	1,2,2,6,6-Pentamethylpiperidine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.96
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.821 mg/ml ; 0.00529 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.39 mg/ml ; 0.00896 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.488 mg/ml ; 0.00314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	1992
Hazard Statements:	H226-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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