5,5-Dimethyl-1-pyrroline N-oxide

Introduction

CAS No. :	3317-61-1	MDL No. :	MFCD00005279
Formula :	C6H11NO	Boiling Point :	-
Linear Structure Formula :	ONC4H5(CH3)2	InChI Key :	VCUVETGKTILCLC-UHFFFAOYSA-N
M.W :	113.16	Pubchem ID :	1774
Synonyms :	5,5-Dimethyl-1-Pyrroline-N-Oxide	Chemical Name :	5,5-Dimethyl-1-pyrroline N-oxide

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.26
TPSA :	28.75 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	47.4 mg/ml ; 0.419 mol/l
Class :	Very soluble
Log S (Ali) :	0.11
Solubility :	147.0 mg/ml ; 1.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	13.1 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine